Crystal structure of bis(2-hydroxy-6-((phenylimino)methyl)phenolato-κ2 N,O)copper(II), C26H20CuN2O4
Olagboye, Sulaiman A.; Yusuf, Tunde L.; Oladipo, Segun D.; Zamisa, Sizwe J.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 689–692; doi:10.1515/ncrs-2019-0900

data_8105258
_publ_section_title
;
 Crystal structure of bis(2-hydroxy-6-((phenylimino)methyl)phenolato-\k2
 N,O)copper(II), C26H20CuN2O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              689
_journal_page_last               692
_journal_paper_doi               10.1515/ncrs-2019-0900
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         '2(C13 H10 Cu0.5 N O2)'
_chemical_formula_sum            'C26 H20 Cu N2 O4'
_chemical_formula_weight         487.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                82.9600(10)
_cell_angle_beta                 85.058(2)
_cell_angle_gamma                86.436(4)
_cell_formula_units_Z            2
_cell_length_a                   5.86330(10)
_cell_length_b                   12.2597(2)
_cell_length_c                   14.5517(3)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.35
_cell_volume                     1032.85(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10918
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_min         3.353
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0359 before and 0.0257 after correction. The Ratio of minimum to maximum transmission is 0.8872. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0378P)^2^+0.6894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3944
_reflns_number_total             4486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0900_suppl.cif
_cod_data_source_block           CuAniDHB
_cod_database_code               8105258
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C3B(H3B), C4B(H4B), C5B(H5B), C7B(H7B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B)
2.b Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O2B(H2B)
;