LMucko/crystallography-open-database huggingface dataset:
Revised crystal structure and luminescent properties of gadolinium oxyfluoride Gd4O3F6 doped with Eu(3+) ions.
Grzyb, Tomasz; Wiglusz, Rafal J.; Nagirnyi, Vitali; Kotlov, Aleksei; Lis, Stefan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6925–6934; doi:10.1039/c4dt00338a

data_7029647
_publ_section_title
;
 Revised crystal structure and luminescent properties of gadolinium
 oxyfluoride Gd4O3F6 doped with Eu(3+) ions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6925
_journal_page_last               6934
_journal_paper_doi               10.1039/c4dt00338a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'F6 Gd4 O3'
_chemical_name_common            'Gd4 O3 F6'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           'Maud, version 2.33'
_audit_update_record             'Last update Tue Mar 12 17:15:27 CET 2013'
_cell_angle_alpha                90.
_cell_angle_beta                 134.56(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.9498(8)
_cell_length_b                   11.2280(6)
_cell_length_c                   5.5420(9)
_cell_volume                     175.12(10)
_computing_structure_refinement  'Maud, version 2.33'
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.023617087
_refine_ls_R_factor_all          0.02268787
_refine_ls_wR_factor_all         0.032914264
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            c4dt00338a1.cif
_cod_data_source_block           Gd4O3F6
_cod_original_sg_symbol_Hall     -P_2yc
_cod_database_code               7029647
Conformation-Controlled Sorption Properties and Breathing of the Aliphatic Al-MOF [Al(OH)(CDC)].
Niekiel, Felicitas; Lannoeye, Jeroen; Reinsch, Helge; Munn, Alexis S.; Heerwig, Andreas; Zizak, Ivo; Kaskel, Stefan; Walton, Richard I.; de Vos, Dirk; Llewellyn, Philip; Lieb, Alexandra; Maurin, Guillaume; Stock, Norbert; Inorganic chemistry 53 (2014) 4610–4620; doi:10.1021/ic500288w

data_4338112
_publ_section_title
;
 Conformation-Controlled Sorption Properties and Breathing of the
 Aliphatic Al-MOF [Al(OH)(CDC)].
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4610
_journal_page_last               4620
_journal_paper_doi               10.1021/ic500288w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C16 Al2 O10, C8'
_chemical_formula_sum            'C24 Al2 O10'
_chemical_formula_weight         502.20
_chemical_name_common            CAU-13(o-xylene)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.3736(87)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.60306(75)
_cell_length_b                   18.0599(16)
_cell_length_c                   10.85793(70)
_cell_volume                     1294.8(2)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'PANalytical Empyrean'
_exptl_crystal_colour            white
_cod_data_source_file            ic500288w_si_004.cif
_cod_data_source_block           Structure
_cod_depositor_comments
'Adding full bibliography for 4338112--4338115.cif.'
_cod_original_cell_volume        1294.78(20)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4338112
Conformation-Controlled Sorption Properties and Breathing of the Aliphatic Al-MOF [Al(OH)(CDC)].
Niekiel, Felicitas; Lannoeye, Jeroen; Reinsch, Helge; Munn, Alexis S.; Heerwig, Andreas; Zizak, Ivo; Kaskel, Stefan; Walton, Richard I.; de Vos, Dirk; Llewellyn, Philip; Lieb, Alexandra; Maurin, Guillaume; Stock, Norbert; Inorganic chemistry 53 (2014) 4610–4620; doi:10.1021/ic500288w

data_4338113
_publ_section_title
;
 Conformation-Controlled Sorption Properties and Breathing of the
 Aliphatic Al-MOF [Al(OH)(CDC)].
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4610
_journal_page_last               4620
_journal_paper_doi               10.1021/ic500288w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '(Al 3+), (C8 O4 2-), (O -)'
_chemical_formula_sum            'C8 Al O5'
_chemical_formula_weight         203.0665
_chemical_properties_physical
'pore content removed by evacuation at 200 \%C for 2 h'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-10-10
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2013-10-10
_cell_angle_alpha                108.362(2)
_cell_angle_beta                 93.685(3)
_cell_angle_gamma                107.395(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6237(3)
_cell_length_b                   9.4227(3)
_cell_length_c                   9.7034(5)
_cell_volume                     540.04(5)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825986
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRA P08'
_exptl_crystal_colour            white
_cod_data_source_file            ic500288w_si_002.cif
_cod_data_source_block           Structure
_cod_depositor_comments
'Adding full bibliography for 4338112--4338115.cif.'
_cod_original_cell_volume        540.04(4)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4338113
Conformation-Controlled Sorption Properties and Breathing of the Aliphatic Al-MOF [Al(OH)(CDC)].
Niekiel, Felicitas; Lannoeye, Jeroen; Reinsch, Helge; Munn, Alexis S.; Heerwig, Andreas; Zizak, Ivo; Kaskel, Stefan; Walton, Richard I.; de Vos, Dirk; Llewellyn, Philip; Lieb, Alexandra; Maurin, Guillaume; Stock, Norbert; Inorganic chemistry 53 (2014) 4610–4620; doi:10.1021/ic500288w

data_4338114
_publ_section_title
;
 Conformation-Controlled Sorption Properties and Breathing of the
 Aliphatic Al-MOF [Al(OH)(CDC)].
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4610
_journal_page_last               4620
_journal_paper_doi               10.1021/ic500288w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C16 Al2 O10, C8 '
_chemical_formula_sum            'C24 Al2 O10'
_chemical_formula_weight         502.20
_chemical_name_common            CAU-13(m-xylene)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.2461(36)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.61029(34)
_cell_length_b                   17.89844(85)
_cell_length_c                   11.09887(47)
_cell_volume                     1312.84(11)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'PANalytical Empyrean'
_exptl_crystal_colour            white
_cod_data_source_file            ic500288w_si_003.cif
_cod_data_source_block           Structure
_cod_depositor_comments
'Adding full bibliography for 4338112--4338115.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 Al2 O10 '
_cod_database_code               4338114
Conformation-Controlled Sorption Properties and Breathing of the Aliphatic Al-MOF [Al(OH)(CDC)].
Niekiel, Felicitas; Lannoeye, Jeroen; Reinsch, Helge; Munn, Alexis S.; Heerwig, Andreas; Zizak, Ivo; Kaskel, Stefan; Walton, Richard I.; de Vos, Dirk; Llewellyn, Philip; Lieb, Alexandra; Maurin, Guillaume; Stock, Norbert; Inorganic chemistry 53 (2014) 4610–4620; doi:10.1021/ic500288w

data_4338115
_publ_section_title
;
 Conformation-Controlled Sorption Properties and Breathing of the
 Aliphatic Al-MOF [Al(OH)(CDC)].
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4610
_journal_page_last               4620
_journal_paper_doi               10.1021/ic500288w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C32 Al4 O20, 2(C8)'
_chemical_formula_sum            'C48 Al4 O20'
_chemical_formula_weight         1004.43
_chemical_name_common            CAU-13(p-xylene)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.801(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2246(16)
_cell_length_b                   17.8923(18)
_cell_length_c                   11.08364(92)
_cell_volume                     2622.6(5)
_diffrn_ambient_pressure         1013
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'X-ray tube'
_diffrn_source_type              'PANalytical Empyrean'
_exptl_crystal_colour            white
_cod_data_source_file            ic500288w_si_005.cif
_cod_data_source_block           Structure
_cod_depositor_comments
'Adding full bibliography for 4338112--4338115.cif.'
_cod_original_cell_volume        2622.58(47)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4338115
Ab initio structure determination of interlayer expanded zeolites by single crystal rotation electron diffraction.
Guo, Peng; Liu, Leifeng; Yun, Yifeng; Su, Jie; Wan, Wei; Gies, Hermann; Zhang, Haiyan; Xiao, Feng-Shou; Zou, Xiaodong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10593–10601; doi:10.1039/c4dt00458b

data_7029846
_publ_section_title
;
 Ab initio structure determination of interlayer expanded zeolites by
 single crystal rotation electron diffraction.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10593
_journal_page_last               10601
_journal_paper_doi               10.1039/c4dt00458b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C6.67 O76 Si39.34, 12.45C'
_chemical_formula_sum            'C19.12 O76 Si39.34'
_chemical_formula_weight         2550.63
_chemical_name_common            COE-3
_chemical_name_mineral           ?hkl_Phase?
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.40027(35)
_cell_length_b                   23.4265(17)
_cell_length_c                   14.00808(66)
_cell_measurement_temperature    298
_cell_volume                     2428.5(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical XPert Pro'
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_wavelength     1.540596
_diffrn_source_target            'Cu K\a'
_diffrn_source_type              Cu
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        90.004
_pd_meas_2theta_range_min        5.004
_pd_meas_number_of_points        5000
_pd_proc_ls_prof_R_factor        3.347
_pd_proc_ls_prof_wR_expected     1.750
_pd_proc_ls_prof_wR_factor       4.330
_refine_ls_goodness_of_fit_all   2.5
_refine_ls_R_I_factor            0.016
_cod_data_source_file            c4dt00458b2.cif
_cod_data_source_block           COE-3_PXRD
_cod_depositor_comments
'Adding full bibliography for 7029844--7029847.cif.'
_cod_original_cell_volume        2428.48(24)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7029846
Ab initio structure determination of interlayer expanded zeolites by single crystal rotation electron diffraction.
Guo, Peng; Liu, Leifeng; Yun, Yifeng; Su, Jie; Wan, Wei; Gies, Hermann; Zhang, Haiyan; Xiao, Feng-Shou; Zou, Xiaodong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10593–10601; doi:10.1039/c4dt00458b

data_7029847
_publ_section_title
;
 Ab initio structure determination of interlayer expanded zeolites by
 single crystal rotation electron diffraction.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10593
_journal_page_last               10601
_journal_paper_doi               10.1039/c4dt00458b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'O81.42 Si38.71, 0.23 O8, 0.37 O8, 17.89 O'
_chemical_formula_sum            'O104.14 Si38.71'
_chemical_formula_weight         2753.72
_chemical_name_common            COE-4
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.39833(53)
_cell_length_b                   23.2909(23)
_cell_length_c                   13.99523(78)
_cell_measurement_temperature    298
_cell_volume                     2411.6(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical XPert Pro'
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_wavelength     1.540596
_diffrn_source_target            'Cu K\a'
_diffrn_source_type              Cu
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        90.008
_pd_meas_2theta_range_min        5.008
_pd_meas_number_of_points        5000
_pd_proc_ls_prof_R_factor        3.806
_pd_proc_ls_prof_wR_expected     2.391
_pd_proc_ls_prof_wR_factor       4.755
_refine_ls_goodness_of_fit_all   2
_refine_ls_R_I_factor            0.015
_cod_data_source_file            c4dt00458b2.cif
_cod_data_source_block           COE-4_PXRD
_cod_depositor_comments
'Adding full bibliography for 7029844--7029847.cif.'
_cod_original_cell_volume        2411.57(32)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7029847
Humidity dependency of the thermal phase transition of a cyano bridged Co‒W bimetal assembly
Ozaki, Noriaki; Tokoro, Hiroko; Miyamoto, Yasuto; Ohkoshi, Shin-ichi; New Journal of Chemistry 38 (2014) 1950–; doi:10.1039/c3nj01656k

data_7054062
_publ_section_title
;
 Humidity dependency of the thermal phase transition of a cyano bridged
 Co--W bimetal assembly
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1950
_journal_paper_doi               10.1039/c3nj01656k
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C36 Co3 N22 O6 W2'
_chemical_formula_weight         1381
_chemical_name_common            CoW4mepyprm
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.37(4)
_cell_angle_beta                 98.31(4)
_cell_angle_gamma                90.64(2)
_cell_formula_units_Z            2
_cell_length_a                   7.603(4)
_cell_length_b                   14.991(6)
_cell_length_c                   20.824(10)
_cell_measurement_temperature    293
_cell_volume                     2347.6(19)
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter'
_diffrn_measurement_device_type  'Rigaku RINT2100'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'Sealed tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.954
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red
_pd_meas_2theta_range_inc        0.040
_pd_meas_2theta_range_max        60.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        2751
_pd_meas_scan_method             step
_pd_phase_name                   CoW4mepyprm
_pd_proc_ls_prof_R_factor        0.088
_pd_proc_ls_prof_wR_factor       0.11
_refine_ls_number_parameters     232
_cod_data_source_file            c3nj01656k2.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_cell_volume        2347(10)
_cod_original_formula_sum        'C36 Co3 N22 O6 W2 '
_cod_database_code               7054062
Disordered kalsilite KAlSiO~4~
Kremenović, Aleksandar; Vulić, Predrag; Acta Crystallographica Section C 70 (2014) 256–259; doi:10.1107/S2053229614002423

data_2019502
_publ_section_title
;
 Disordered kalsilite KAlSiO~4~
;
_journal_coeditor_code           CU3046
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               259
_journal_paper_doi               10.1107/S2053229614002423
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K Al Si O4'
_chemical_formula_moiety         'Al O4 Si, K'
_chemical_formula_sum            'Al K O4 Si'
_chemical_formula_weight         158.1631
_chemical_name_systematic        'Potassium aluminium orthosilicate'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   5.19817(15)
_cell_length_b                   5.19817(15)
_cell_length_c                   8.5865(3)
_cell_measurement_temperature    295
_cell_volume                     200.931(11)
_computing_data_collection       'Philips PC-APD PW1877 (Philips, 1989)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Philips PW1710'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_exptl_crystal_density_diffrn    2.614
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        89.95000
_pd_meas_2theta_range_min        3.99000
_pd_meas_number_of_points        4299
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        89.9607
_pd_proc_2theta_range_min        4.0007
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        7.0012
_pd_proc_ls_prof_wR_expected     4.5067
_pd_proc_ls_prof_wR_factor       9.7352
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.1601
_refine_ls_number_parameters     45
_refine_ls_number_reflns         164
_refine_ls_number_restraints     6
_cod_data_source_file            cu3046sup1.cf
_cod_data_source_block           I
_cod_database_code               2019502
Syntheses, structures, and properties of 3D lanthanide coordination polymers based on pyridine-2,3,5,6-tetracarboxylate
Gao, Hong-Ling; Yi, Yong-Ling; Hu, Yao-Min; Qu, Jing; Hu, Cong-Cong; Wufu, Riziwanguli; Cui, Jian-Zhong; Zhai, Bin; CrystEngComm 14 (2012) 7965–; doi:10.1039/c2ce26129d

data_7214950
_publ_section_title
;
 Syntheses, structures, and properties of 3D lanthanide coordination
 polymers based on pyridine-2,3,5,6-tetracarboxylate
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7965
_journal_paper_doi               10.1039/c2ce26129d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C9 H5 Er K N O10'
_chemical_formula_weight         493.500
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2012-05-23
_audit_creation_method           SHELXL-97
_audit_update_record             2012-05-23
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.5710(13)
_cell_length_b                   12.445(3)
_cell_length_c                   14.012(3)
_cell_volume                     1145.8(4)
_refine_ls_R_factor_all          0.022
_cod_data_source_file            c2ce26129d.txt
_cod_data_source_block           sa
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               7214950
Polymorphism of 2-Adamantanone
Negrier, P.; Barrio, M.; Romanini, M.; Tamarit, J. Ll.; Mondieig, D.; Krivchikov, A. I.; Kepinski, L.; Jezowski, A.; Szewczyk, D.; Crystal Growth & Design 14 (2014) 2626–; doi:10.1021/cg500313m

data_4510488
_publ_section_title
;
 Polymorphism of 2-Adamantanone
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2626
_journal_paper_doi               10.1021/cg500313m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C10 H14 O'
_chemical_formula_weight         150.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-02-08
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.869(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.5920(17)
_cell_length_b                   11.118(3)
_cell_length_c                   12.589(3)
_cell_measurement_temperature    190
_cell_volume                     808.0(4)
_diffrn_ambient_temperature      190
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    1.235
_cod_data_source_file            cg500313m_si_001.cif
_cod_data_source_block           OneMono190K
_cod_depositor_comments
'Adding full bibliography for 4510488--4510489.cif.'
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4510488