LMucko/crystallography-open-database huggingface dataset:
Spin-glass Magnetism in RFeTi2O7 (R=Lu and Tb) Compounds
T.V. Drokina; G.A. Petrakovskii; M.S. Molokeev; A. Arauzo; J. Bartolome; Physics Procedia 75 (2014) 580–588; doi:10.1016/j.phpro.2015.12.074

data_1542915
_publ_section_title
;
 Spin-glass Magnetism in RFeTi2O7 (R=Lu and Tb) Compounds
;
_journal_issue                   0
_journal_name_full               'Physics Procedia'
_journal_page_first              580
_journal_page_last               588
_journal_paper_doi               10.1016/j.phpro.2015.12.074
_journal_volume                  75
_journal_year                    2014
_chemical_formula_moiety         'Fe11.52 Lu8 O56 Ti12.48'
_chemical_formula_sum            'Fe11.52 Lu8 O56 Ti12.48'
_chemical_formula_weight         3536.57
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.80934(10)
_cell_length_b                   13.50693(14)
_cell_length_c                   7.303017(72)
_cell_measurement_temperature    300
_cell_volume                     967.606(17)
_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    90.382
_exptl_crystal_density_diffrn    6.069
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.862
_pd_proc_ls_prof_wR_expected     0.642
_pd_proc_ls_prof_wR_factor       2.011
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   3.134
_refine_ls_R_I_factor            1.24
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            LuFeTi2O7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2b 2ac
;
_cod_original_sg_symbol_H-M      Pcnb
_cod_original_formula_sum
;
Fe11.52 Lu8 O56 Ti12.48
;
_cod_database_code               1542915
_cod_database_fobs_code          1542915
PbMn(SO4)2: A new chiral antiferromagnet
West, D.V.; Posen, I.D.; Huang, Q.; Zandbergen, H.W.; McQueen, T.M.; Cava, R.J.; Journal of Solid State Chemistry 182 (2009) 2461–; doi:10.1016/j.jssc.2009.06.021

data_1508816
_publ_section_title
;
 PbMn(SO4)2: A new chiral antiferromagnet
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2461
_journal_paper_doi               10.1016/j.jssc.2009.06.021
_journal_volume                  182
_journal_year                    2009
_chemical_formula_sum            'Mn O8 Pb S2'
_chemical_formula_weight         454.25
_chemical_name_systematic        ' ?'
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.74975(12)
_cell_length_b                   6.74975
_cell_length_c                   13.76388(26)
_cell_volume                     627.070(16)
_pd_block_id                     2009-04-03T14:33|PBMNS2O8_RT_phase1|y||
_pd_phase_name                   PbMn(SO4)2
_cod_data_source_file            PbMnSO42298K.cif
_cod_data_source_block           PBMNS2O8_RT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (32 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        627.071(30)
_cod_database_code               1508816
The A2+Mn5(SO4)6 family of triangular lattice, ferrimagnetic sulfates
West, D.V.; McQueen, T.M.; Posen, I.D.; Ke, X.; Huang, Q.; Zandbergen, H.W.; Williams, A.J.; Schiffer, P.; Cava, R.J.; Journal of Solid State Chemistry 182 (2009) 1343–; doi:10.1016/j.jssc.2009.03.001

data_1508817
_publ_section_title
;
 The A2+Mn5(SO4)6 family of triangular lattice, ferrimagnetic sulfates
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1343
_journal_paper_doi               10.1016/j.jssc.2009.03.001
_journal_volume                  182
_journal_year                    2009
_chemical_formula_sum            'Mn5 O24 Pb S6'
_chemical_formula_weight         1058.23
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   14.55145(28)
_cell_length_b                   14.55145
_cell_length_c                   7.53483(16)
_cell_volume                     1381.71(4)
_pd_phase_name                   P-3
_cod_data_source_file            PbMn5SO46_298K.cif
_cod_data_source_block           PBMN5S6O24_RT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (93 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (50
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1381.71(7)
_cod_database_code               1508817
The A2+Mn5(SO4)6 family of triangular lattice, ferrimagnetic sulfates
West, D.V.; McQueen, T.M.; Posen, I.D.; Ke, X.; Huang, Q.; Zandbergen, H.W.; Williams, A.J.; Schiffer, P.; Cava, R.J.; Journal of Solid State Chemistry 182 (2009) 1343–; doi:10.1016/j.jssc.2009.03.001

data_1508818
_publ_section_title
;
 The A2+Mn5(SO4)6 family of triangular lattice, ferrimagnetic sulfates
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1343
_journal_paper_doi               10.1016/j.jssc.2009.03.001
_journal_volume                  182
_journal_year                    2009
_chemical_formula_sum            'Mn5 O24 S6 Sr'
_chemical_formula_weight         938.65
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   14.5038(5)
_cell_length_b                   14.5038
_cell_length_c                   7.51859(27)
_cell_volume                     1369.72(7)
_pd_phase_name                   P-3
_cod_data_source_file            SrMn5SO46_298K.cif
_cod_data_source_block           SRMN5S6O24_RT_publ
_cod_original_cell_volume        1369.72(12)
_cod_database_code               1508818
From 3D channelled frameworks to 2D layered structures in molecular salts of l-serine and dl-serine with oxalic acid
Braga, Dario; Chelazzi, Laura; Ciabatti, Iacopo; Grepioni, Fabrizia; New Journal of Chemistry 37 (2013) 97–; doi:10.1039/c2nj40379j

data_7052971
_publ_section_title
;
 From 3D channelled frameworks to 2D layered structures in molecular salts
 of l-serine and dl-serine with oxalic acid
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              97
_journal_paper_doi               10.1039/c2nj40379j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C5 N O7'
_chemical_formula_sum            'C5 N O7'
_chemical_formula_weight         186.05
_chemical_name_common            'from C:/Iacopo_serina_ox/lserox_best1.cif'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2011-05-23T16:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-05-23T16:43 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.112(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.3723(8)
_cell_length_b                   6.2614(4)
_cell_length_c                   9.1815(5)
_cell_measurement_temperature    293
_cell_volume                     825.69(8)
_computing_cell_refinement       GSAS
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  GSAS
_computing_structure_solution    'EXPO2011 (Altomare, 2011)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Panalytical X'pert in Bragg_Brentano geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_pd_block_id                     2011-05-23T16:43|PROVA2|serina|Overall
_pd_phase_name                   'from C:/Iacopo_serina_ox/lserox_best1.cif'
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.125
_pd_proc_ls_prof_wR_factor       0.103
_refine_ls_goodness_of_fit_all   2.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     52
_refine_ls_shift/su_max          0.12
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c2nj40379j.txt
_cod_data_source_block           PROVA2_publ
_cod_database_code               7052971
From 3D channelled frameworks to 2D layered structures in molecular salts of l-serine and dl-serine with oxalic acid
Braga, Dario; Chelazzi, Laura; Ciabatti, Iacopo; Grepioni, Fabrizia; New Journal of Chemistry 37 (2013) 97–; doi:10.1039/c2nj40379j

data_7052973
_publ_section_title
;
 From 3D channelled frameworks to 2D layered structures in molecular salts
 of l-serine and dl-serine with oxalic acid
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              97
_journal_paper_doi               10.1039/c2nj40379j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C8 N2 O12'
_chemical_formula_sum            'C8 N2 O12'
_chemical_formula_weight         316.09
_chemical_name_common            'from C:/2_1mono/sol2acqua_best8.cif'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2012-02-06T10:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-06T10:57 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.529(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.5711(6)
_cell_length_b                   11.2144(5)
_cell_length_c                   5.2079(2)
_cell_measurement_temperature    293
_cell_volume                     721.83(6)
_computing_cell_refinement       GSAS
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  GSAS
_computing_structure_solution    'EXPO2011 (Altomare, 2011)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Panalytical X'pert in Bragg_Brentano geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_pd_block_id
2012-02-06T10:57|PROVA2MOLECOLE|polimorfo2|Overall
_pd_phase_name                   'from C:/2_1mono/sol2acqua_best8.cif'
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        3
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.071
_pd_proc_ls_prof_wR_factor       0.093
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     113
_refine_ls_number_restraints     37
_refine_ls_shift/su_max          0.08
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c2nj40379j.txt
_cod_data_source_block           PROVA2MOLECOLE_publ
_cod_original_cell_volume        721.83(7)
_cod_database_code               7052973
_plat306_alert_2_a
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: H-atom not calculated.
;
Pressure Effects on the Size of Type-I and Type-II Si-Clathrates Synthesized by Spark Plasma Sintering
Stefanoski, S.; Blosser, M. C.; Nolas, G. S.; Crystal Growth & Design 13 (2013) 195–; doi:10.1021/cg3013443

data_4507225
_publ_section_title
;
 Pressure Effects on the Size of Type-I and Type-II Si-Clathrates
 Synthesized by Spark Plasma Sintering
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              195
_journal_paper_doi               10.1021/cg3013443
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'Na3 Si17'
_chemical_formula_weight         543.05
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.71667(8)
_cell_length_b                   14.71667
_cell_length_c                   14.71667
_cell_volume                     3187.342(17)
_pd_block_id
2012-09-10T10:21|MCB135_SPS_TYPEIIPOW_phase1|Mike_Blosser||
_pd_phase_name                   na24si136
_cod_data_source_file            cg3013443_si_003.cif
_cod_data_source_block           MCB135_SPS_TYPEIIPOW_phase_1
_cod_original_cell_volume        3187.34(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4507225
Pressure Effects on the Size of Type-I and Type-II Si-Clathrates Synthesized by Spark Plasma Sintering
Stefanoski, S.; Blosser, M. C.; Nolas, G. S.; Crystal Growth & Design 13 (2013) 195–; doi:10.1021/cg3013443

data_4507226
_publ_section_title
;
 Pressure Effects on the Size of Type-I and Type-II Si-Clathrates
 Synthesized by Spark Plasma Sintering
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              195
_journal_paper_doi               10.1021/cg3013443
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            Si
_chemical_formula_weight         28.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   5.43
_cell_length_b                   5.43
_cell_length_c                   5.43
_cell_volume                     160.103
_pd_block_id
2012-09-10T10:21|MCB135_SPS_TYPEIIPOW_phase2|Mike_Blosser||
_pd_phase_name                   Si
_cod_data_source_file            cg3013443_si_003.cif
_cod_data_source_block           MCB135_SPS_TYPEIIPOW_phase_2
_cod_original_cell_volume        160.10298
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4507226
Polymorphism in Halogen-Ethane Derivatives: CCl3–CCl3and ClF2C–CF2Cl
Negrier, Philippe; Tamarit, Josep Ll.; Barrio, María; Mondieig, Denise; Crystal Growth & Design 13 (2013) 782–; doi:10.1021/cg301498f

data_4507297
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.74
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2012-02-23
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1677(5)
_cell_length_b                   9.9851(5)
_cell_length_c                   6.3098(3)
_cell_measurement_temperature    10
_cell_volume                     703.61(6)
_diffrn_ambient_temperature      10
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.537
_exptl_crystal_density_diffrn    2.234
_cod_data_source_file            cg301498f_si_002.cif
_cod_data_source_block           'global_RietveldNeutron10K'
_cod_original_sg_symbol_H-M      PNMA
_cod_database_code               4507297
Polymorphism in Halogen-Ethane Derivatives: CCl3–CCl3and ClF2C–CF2Cl
Negrier, Philippe; Tamarit, Josep Ll.; Barrio, María; Mondieig, Denise; Crystal Growth & Design 13 (2013) 782–; doi:10.1021/cg301498f

data_4507298
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.74
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2012-02-23
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.2854(6)
_cell_length_b                   10.0394(5)
_cell_length_c                   6.3627(4)
_cell_measurement_temperature    150
_cell_volume                     720.89(7)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.537
_exptl_crystal_density_diffrn    2.182
_cod_data_source_file            cg301498f_si_003.cif
_cod_data_source_block           'global_RietveldNeutrons150K'
_cod_original_sg_symbol_H-M      PNMA
_cod_database_code               4507298
Polymorphism in Halogen-Ethane Derivatives: CCl3–CCl3and ClF2C–CF2Cl
Negrier, Philippe; Tamarit, Josep Ll.; Barrio, María; Mondieig, Denise; Crystal Growth & Design 13 (2013) 782–; doi:10.1021/cg301498f

data_4507299
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.74
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2012-02-23
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.5494(9)
_cell_length_b                   10.1825(7)
_cell_length_c                   6.4002(5)
_cell_measurement_temperature    296
_cell_volume                     752.67(10)
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    2.088
_cod_data_source_file            cg301498f_si_004.cif
_cod_data_source_block           'global_Rietveld296K'
_cod_original_cell_volume        752.68(10)
_cod_original_sg_symbol_H-M      PNMA
_cod_database_code               4507299
Polymorphism in Halogen-Ethane Derivatives: CCl3‒CCl3and ClF2C‒CF2Cl
Negrier, Philippe; Tamarit, Josep Ll.; Barrio, María; Mondieig, Denise; Crystal Growth & Design 13 (2013) 782–; doi:10.1021/cg301498f

data_4507300
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.74
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2012-01-18
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.410(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            6
_cell_length_a                   17.9835(21)
_cell_length_b                   10.3642(11)
_cell_length_c                   6.3014(8)
_cell_measurement_temperature    323
_cell_volume                     1171.0(2)
_diffrn_ambient_temperature      323
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_density_diffrn    2.014
_cod_data_source_file            cg301498f_si_005.cif
_cod_data_source_block           'global_C2CL6SR323KRietveld'
_cod_original_sg_symbol_H-M      C2/M
_cod_database_code               4507300