Oxyhalides: A new class of high-TC multiferroic materials
Li Zhao; Maria Teresa Fernandez-Diaz; Liu Hao Tjeng; Alexander C. Komarek; Science Advances 2 (2016) 1600353–; doi:10.1126/sciadv.1600353

data_1548340
_publ_section_title
;
 Oxyhalides: A new class of high-TC multiferroic materials
;
_journal_name_full               'Science Advances'
_journal_page_first              1600353
_journal_paper_doi               10.1126/sciadv.1600353
_journal_volume                  2
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_sum            'Cl16 Cu16 O8'
_chemical_formula_weight         1712
_chemical_name_systematic        ' ?'
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.4477
_cell_length_b                   9.5989
_cell_length_c                   9.6888
_cell_measurement_reflns_used    543
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.74
_cell_measurement_theta_min      4.05
_cell_volume                     692.650
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       Bruker
_diffrn_measurement_device_type  D8-Venture
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28383
_diffrn_reflns_theta_full        47.76
_diffrn_reflns_theta_max         47.74
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    13.569
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multiscan
_exptl_crystal_density_diffrn    4.1042
_exptl_crystal_description       shard
_exptl_crystal_F_000             800
_refine_ls_extinction_coef       3510(110)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.53
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_number_constraints    0
_refine_ls_number_parameters     17
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1699
_reflns_number_total             2071
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            Cu2OCL2_Fddd_v3_s.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        692.6497
_cod_original_sg_symbol_Hall     '-F -2xvw;-2yuw;-2zuv'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1548340