Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data
Baptiste, Benoît; Azuma, Masaki; Yu, Runze; Giura, Paola; d'Astuto, Matteo; IUCrData 3 (2018) x181645–; doi:10.1107/S2414314618016450

data_1550295
_publ_section_title
;
 Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data
;
_journal_coeditor_code           WM4087
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181645
_journal_paper_doi               10.1107/S2414314618016450
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'Ca2 Cu O2 Cl2'
_chemical_formula_moiety         'Ca2 Cl2 Cu O2'
_chemical_formula_sum            'Ca2 Cl2 Cu O2'
_chemical_formula_weight         246.60
_chemical_name_systematic
;
Dicalcium oxidocuprate(II) dichloride
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8680(2)
_cell_length_b                   3.8680(2)
_cell_length_c                   15.0321(15)
_cell_measurement_reflns_used    440
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3480
_cell_measurement_theta_min      5.4100
_cell_volume                     224.90(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution    'coordinates from isotypic compound'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0318
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         5.43
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.164
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2013), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.8025
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1618
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.4487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                101
_reflns_number_total             101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm4087sup1.cif
_cod_data_source_block           I
_cod_database_code               1550295
_cod_database_fobs_code          1550295
_shelx_hkl_checksum              7561
_shelx_res_checksum              20222