Crystal Structure of the Bis[bis(<i>p</i>-methoxyphenyl)glyoximato]nickel(II) Complex
UEJI, Kan; SHINOZAKI, Satsuki; MIYAMURA, Kazuo; X-ray Structure Analysis Online 33 (2017) 71–; doi:10.2116/xraystruct.33.71

data_1551576
_publ_section_title
;
 Crystal Structure of the
 Bis[bis(&lt;i&gt;p&lt;/i&gt;-methoxyphenyl)glyoximato]nickel(II) Complex
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              71
_journal_paper_doi               10.2116/xraystruct.33.71
_journal_volume                  33
_journal_year                    2017
_chemical_formula_moiety         'C32 H30 N4 Ni O8'
_chemical_formula_sum            'C32 H30 N4 Ni O8'
_chemical_formula_weight         657.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.547(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6548(12)
_cell_length_b                   19.0788(13)
_cell_length_c                   9.2011(9)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.516
_cell_measurement_theta_min      2.373
_cell_volume                     3013.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1691
_reflns_number_total             3364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            33_71_1.txt
_cod_data_source_block           OMe_DPG_a
_cod_database_code               1551576
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              45478
_shelx_hkl_checksum              96441