{2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}copper(II)
Kargar, Hadi; Kia, Reza; Moghadam, Majid; Froozandeh, Fatemeh; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 67 (2011) m1145–; doi:10.1107/S1600536811028844

data_2231328
_publ_section_title
;
 {2,2'-[(2,2-Dimethylpropane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenolato}copper(II)
;
_journal_coeditor_code           TK2765
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1145
_journal_paper_doi               10.1107/S1600536811028844
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C31 H28 N2 O2)]'
_chemical_formula_moiety         'C31 H28 Cu N2 O2'
_chemical_formula_sum            'C31 H28 Cu N2 O2'
_chemical_formula_weight         524.09
_chemical_name_common
;
Bis(2-hydroxybenzophenone)-2,2'-dimethylpropanediimine copper(II)
;
_chemical_name_systematic
;
{2,2'-[(2,2-Dimethylpropane-1,3-
diyldinitrilo)bis(phenylmethylidyne)]diphenolato}copper(II)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7435(14)
_cell_length_b                   9.7435(14)
_cell_length_c                   25.717(6)
_cell_measurement_reflns_used    374
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.23
_cell_volume                     2441.5(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T Image Plate diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.1810
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5595
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
;
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.470
_refine_ls_abs_structure_details 'Flack (1983), 918 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                1380
_reflns_number_total             2376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2765.cif
_cod_data_source_block           I
_cod_database_code               2231328
_cod_database_fobs_code          2231328