The crystal structure of bis(2-benzoyl-5-hydroxylphenolato-κ2 O,O′)copper(II), C26H18CuO6
Wang, Hui; Xiao, Zi-Jing; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 149–150; doi:10.1515/ncrs-2017-0239

data_8106080
_publ_section_title
;
 The crystal structure of bis(2-benzoyl-5-hydroxylphenolato-\k2
 O,O&#x2032;)copper(II), C26H18CuO6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              149
_journal_page_last               150
_journal_paper_doi               10.1515/ncrs-2017-0239
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C26 H18 Cu O6'
_chemical_formula_sum            'C26 H18 Cu O6'
_chemical_formula_weight         489.94
_chemical_name_systematic
;
 bis(2-benzoyl-5-hydroxylphenolato)copper
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2364(4)
_cell_length_b                   14.2364(4)
_cell_length_c                   20.5410(7)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5710
_cell_measurement_theta_min      3.3330
_cell_volume                     4163.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Diamond 3.2 [3]'
_computing_publication_material  'publCIF (Webtrip, 2010)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014/3) [2]'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014/3) [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+6.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1548
_reflns_number_total             2054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0239_suppl.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        4163.1(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8106080
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2014-3
_shelx_res_checksum              12387
_shelx_hkl_checksum              22179