LMucko/crystallography-open-database huggingface dataset:
Solid-liquid interface synthesis of microcrystalline porous coordination networks.
Martí-Rujas, Javier; Matsushita, Yoshitaka; Izumi, Fujio; Fujita, Makoto; Kawano, Masaki; Chemical communications (Cambridge, England) 46 (2010) 6515–6517; doi:10.1039/c0cc01141j

data_7112803
_publ_section_title
;
 Solid-liquid interface synthesis of microcrystalline porous coordination
 networks.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6515
_journal_page_last               6517
_journal_paper_doi               10.1039/c0cc01141j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42 Br4 Cl2 N13 O2 Zn3'
_chemical_formula_weight         1305.227
_chemical_name_common            'JK3 1G1(saddle-nitro)'
_chemical_name_systematic
;
?
;
_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'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 97.429(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.941(1)
_cell_length_b                   32.046(2)
_cell_length_c                   6.1025(4)
_cell_volume                     2509.5(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0
_pd_phase_name                   JK3_1G1(saddle-nitro)
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_gt          0.0317
_cod_data_source_file            c0cc01141j.txt
_cod_data_source_block           JK3_1G1(saddle-nitro)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2510(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C42 Cl2 Br4 N13 Zn3 O2'
_cod_database_code               7112803
Solid-liquid interface synthesis of microcrystalline porous coordination networks.
Martí-Rujas, Javier; Matsushita, Yoshitaka; Izumi, Fujio; Fujita, Makoto; Kawano, Masaki; Chemical communications (Cambridge, England) 46 (2010) 6515–6517; doi:10.1039/c0cc01141j

data_7112804
_publ_section_title
;
 Solid-liquid interface synthesis of microcrystalline porous coordination
 networks.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6515
_journal_page_last               6517
_journal_paper_doi               10.1039/c0cc01141j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42 Br4 Cl2 N12 Zn3'
_chemical_formula_weight         1259.22
_chemical_name_common            'JK6 1G2(saddle-cyclohexane)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           RIETAN-FP
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.606(2)
_cell_length_b                   12.909(1)
_cell_length_c                   12.6197(9)
_cell_volume                     4986.0(6)
_diffrn_ambient_temperature      298
_diffrn_radiation_source         SPring-8
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.3
_pd_phase_name                   JK6_1G2(saddle-cyclohexane)
_refine_ls_R_factor_gt           0.0141
_refine_ls_wR_factor_gt          0.0189
_cod_data_source_file            c0cc01141j.txt
_cod_data_source_block           JK6_1G2(saddle-cyclohexane)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4985.9(7)
_cod_original_formula_sum        'C42 Cl2 Br4 N12 Zn3'
_cod_database_code               7112804
New Yellow-Emitting Whitlockite-type Structure Sr1.75Ca1.25(PO4)2:Eu(2+) Phosphor for Near-UV Pumped White Light-Emitting Devices.
Ji, Haipeng; Huang, Zhaohui; Xia, Zhiguo; Molokeev, Maxim S.; Atuchin, Victor V.; Fang, Minghao; Huang, Saifang; Inorganic chemistry 53 (2014) 5129–5135; doi:10.1021/ic500230v

data_4338265
_publ_section_title
;
 New Yellow-Emitting Whitlockite-type Structure Sr1.75Ca1.25(PO4)2:Eu(2+)
 Phosphor for Near-UV Pumped White Light-Emitting Devices.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5129
_journal_page_last               5135
_journal_paper_doi               10.1021/ic500230v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
Eu2.11 O168 P42, 28.67(Sr), 32.24(Ca)
;
_chemical_formula_sum            'Ca32.24 Eu2.11 O168 P42 Sr28.67'
_chemical_formula_weight         8112.78
_chemical_name_mineral
;
Whitlockite
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.64982(25)
_cell_length_b                   10.64982(25)
_cell_length_c                   38.7871(10)
_cell_measurement_temperature    300
_cell_volume                     3809.80(16)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    33.676
_exptl_crystal_density_diffrn    3.535252
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no prefered orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        6.257
_pd_proc_ls_prof_wR_expected     6.220
_pd_proc_ls_prof_wR_factor       8.295
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.334
_refine_ls_R_I_factor            3.47
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ic500230v_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4338265.cif.'
_cod_original_cell_volume        3809.80(20)
_cod_original_sg_symbol_Hall
;
R 3 -2"c
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum
;
Ca32.24 Eu2.11 O168 P42 Sr28.67
;
_cod_database_code               4338265
Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer
Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu; Chemical Science 1 (2010) 315–; doi:10.1039/c0sc00272k

data_1515826
_publ_section_title
;
 Temperature responsive channel uniformity impacts on highly
 guest-selective adsorption in a porous coordination polymer
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              315
_journal_paper_doi               10.1039/c0sc00272k
_journal_volume                  1
_journal_year                    2010
_chemical_formula_iupac          'C11 H6 Cu N3 O4'
_chemical_formula_moiety         'C11 H6 Cu N3 O4'
_chemical_formula_structural     'C11 H6 Cu N3 O4'
_chemical_formula_sum            'C11 H6 Cu N3 O4'
_chemical_formula_weight         307.73
_chemical_name_common            'coordination pillared layer strcuture'
_chemical_name_systematic
;
coordination pillared layer strcuture
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.103(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.7160(3)
_cell_length_b                   27.833(2)
_cell_length_c                   10.8881(7)
_cell_measurement_temperature    300
_cell_volume                     1421.08(17)
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_source                   synchrotron
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light blue'
_pd_instr_location
;
SPring-8
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        36.00
_pd_meas_2theta_range_min        1.90
_pd_meas_number_of_points        3411
_pd_meas_scan_method             0.01
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        36.00
_pd_proc_2theta_range_min        1.90
_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_prof_R_factor        0.0275
_pd_proc_ls_prof_wR_expected     0.0269
_pd_proc_ls_prof_wR_factor       0.0415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.5416
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    0
_refine_ls_R_I_factor            0.0456
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c0sc00272k.txt
_cod_data_source_block           CPL-2
_cod_original_cell_volume        1421.1(2)
_cod_database_code               1515826
Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer
Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu; Chemical Science 1 (2010) 315–; doi:10.1039/c0sc00272k

data_1515827
_publ_section_title
;
 Temperature responsive channel uniformity impacts on highly
 guest-selective adsorption in a porous coordination polymer
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              315
_journal_paper_doi               10.1039/c0sc00272k
_journal_volume                  1
_journal_year                    2010
_chemical_formula_iupac          'C12 H6 Cu N5 O4'
_chemical_formula_moiety         'C12 H6 Cu N5 O4'
_chemical_formula_structural     'C12 H6 Cu N5 O4'
_chemical_formula_sum            'C12 H6 Cu N5 O4'
_chemical_formula_weight         347.75
_chemical_name_systematic
;
coordination pillared layer strcuture
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.80(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.651(2)
_cell_length_b                   34.683(4)
_cell_length_c                   10.812(1)
_cell_measurement_temperature    300
_cell_volume                     1735.2(8)
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_source                   synchrotron
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'dark purple'
_pd_instr_location
;
SPring-8
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        30.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        2801
_pd_meas_scan_method             0.01
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        30.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_prof_R_factor        0.0300
_pd_proc_ls_prof_wR_expected     0.0318
_pd_proc_ls_prof_wR_factor       0.0436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.3685
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    20
_refine_ls_R_I_factor            0.0362
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c0sc00272k.txt
_cod_data_source_block           CPL-11
_cod_original_cell_volume        1735.0(6)
_cod_database_code               1515827
Temperature responsive channel uniformity impacts on highly guest-selective adsorption in a porous coordination polymer
Matsuda, Ryotaro; Tsujino, Takashi; Sato, Hiroshi; Kubota, Yoshiki; Morishige, Kunimitsu; Takata, Masaki; Kitagawa, Susumu; Chemical Science 1 (2010) 315–; doi:10.1039/c0sc00272k

data_1515828
_publ_section_title
;
 Temperature responsive channel uniformity impacts on highly
 guest-selective adsorption in a porous coordination polymer
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              315
_journal_paper_doi               10.1039/c0sc00272k
_journal_volume                  1
_journal_year                    2010
_chemical_formula_iupac          'C8 H4 Cu N3 O4'
_chemical_formula_moiety         'C8 H4 Cu N3 O4'
_chemical_formula_structural     'C8 H4 Cu N3 O4'
_chemical_formula_sum            'C8 H4 Cu N3 O4'
_chemical_formula_weight         269.68
_chemical_name_systematic
;
coordination pillared layer strcuture
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.009(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.73310(16)
_cell_length_b                   19.9244(4)
_cell_length_c                   10.8678(3)
_cell_measurement_temperature    390
_cell_volume                     1019.25(5)
_diffrn_ambient_temperature      390
_diffrn_detector                 'Imaging Plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_source                   synchrotron
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light blue'
_pd_instr_location
;
SPring-8
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        40.30
_pd_meas_2theta_range_min        2.50
_pd_meas_number_of_points        3781
_pd_meas_scan_method             0.01
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        40.30
_pd_proc_2theta_range_min        2.50
_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_prof_R_factor        0.0275
_pd_proc_ls_prof_wR_expected     0.0251
_pd_proc_ls_prof_wR_factor       0.0415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.09480
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    0
_refine_ls_R_I_factor            0.04992
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c0sc00272k.txt
_cod_data_source_block           CPL-1
_cod_database_code               1515828
Structure and stability of two polymorphs of creatine and its monohydrate
Arlin, Jean-Baptiste; Bhardwaj, Rajni M.; Johnston, Andrea; Miller, Gary J.; Bardin, Julie; MacDougall, Fiona; Fernandes, Philippe; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.; CrystEngComm 16 (2014) 8197–; doi:10.1039/C4CE00508B

data_7215662
_publ_section_title
;
 Structure and stability of two polymorphs of creatine and its monohydrate
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8197
_journal_paper_doi               10.1039/C4CE00508B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N3 O2'
_chemical_formula_sum            'C4 H9 N3 O2'
_chemical_formula_weight         131.14
_chemical_name_common
;            
Creatine form I
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9450(2)
_cell_length_b                   9.5273(1)
_cell_length_c                   5.3438(1)
_cell_measurement_temperature    298(2)
_cell_volume                     608.144(17)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_preparation
;
Creatine Form I was prepared by slurrying an  excess ofcreatine anhydrous in
isoamyl alcohol for one week with cycle of temperature between room temperature
and 383K.The excess solid obtained was creatine form I.  
the powder produced was loaded in a 0.7 mm borosilicate glass capillary,
mounted on Bruker AXS D8 X-ray powder diffractometer equipped with 
primary monochromator (CuKa1, l = 1.54056A) and a 
Lynxeye position sensitive detector. Collection was made at room temperature.   
;
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_expected     0.020
_pd_proc_ls_prof_wR_factor       0.041
_refine_ls_goodness_of_fit_all   2.099
_cod_data_source_file            c4ce00508b2.cif
_cod_data_source_block           creatine_form_I
_cod_depositor_comments
'Adding full bibliography for 7215662--7215664.cif.'
_cod_original_cell_volume        608.14(1)
_cod_original_sg_symbol_H-M      Pn21a
_cod_database_code               7215662
Structure and stability of two polymorphs of creatine and its monohydrate
Arlin, Jean-Baptiste; Bhardwaj, Rajni M.; Johnston, Andrea; Miller, Gary J.; Bardin, Julie; MacDougall, Fiona; Fernandes, Philippe; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.; CrystEngComm 16 (2014) 8197–; doi:10.1039/C4CE00508B

data_7215663
_publ_section_title
;
 Structure and stability of two polymorphs of creatine and its monohydrate
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8197
_journal_paper_doi               10.1039/C4CE00508B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C4 H9 N3 O2'
_chemical_formula_sum            'C4 H9 N3 O2'
_chemical_formula_weight         131.14
_chemical_name_common
;            
Creatine form II
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8450(3)
_cell_length_b                   5.8373(2)
_cell_length_c                   11.6698(3)
_cell_measurement_temperature    298(2)
_cell_volume                     645.55(3)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_preparation
;
Creatine Form II was prepared by slurrying an  excess of creatine anhydrous in
butylacetate for two week with cycles of temperature between room temperature
and 383K.The excess solid obtained was creatine form II.  
the powder produced was loaded in a 0.7 mm borosilicate glass capillary,
mounted on Bruker AXS D8 X-ray powder diffractometer equipped with 
primary monochromator (CuKa1, l = 1.54056A) and a 
Lynxeye position sensitive detector. Collection was made at room temperature.   
;
_pd_proc_ls_prof_R_factor        0.037
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.040
_refine_ls_goodness_of_fit_all   3.538
_cod_data_source_file            c4ce00508b2.cif
_cod_data_source_block           creatine_form_II
_cod_depositor_comments
'Adding full bibliography for 7215662--7215664.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215663
Refinement of the structure of Li~2~ Ti O~3~
Dorrian, J F; Newnham, R E; Materials Research Bulletin 4 (1969) 179–184; doi:10.1016/0025-5408(69)90054-3

data_1515995
_publ_section_title
;
 Refinement of the structure of Li~2~ Ti O~3~
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              179
_journal_page_last               184
_journal_paper_doi               10.1016/0025-5408(69)90054-3
_journal_volume                  4
_journal_year                    1969
_chemical_formula_structural     'Li2 Ti O3'
_chemical_formula_sum            'Li2 O3 Ti'
_chemical_name_systematic        'Dilithium titanium oxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             114-05-07
_audit_creation_method           'generated by FullProf 2014'
_cell_angle_alpha                90
_cell_angle_beta                 100.008(50)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.041(2)
_cell_length_b                   8.806(2)
_cell_length_c                   9.727(2)
_cell_volume                     425.2(2)
_refine_ls_R_factor_all          0.086
_cod_data_source_file            LI2TIO3.CIF
_cod_data_source_block           0
_cod_depositor_comments          'Corrected create information'
_cod_original_cell_volume        425.2
_cod_database_code               1515995