{6,6'-Dimethoxy-2,2'-[4-bromo-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) methanol solvate
Yu, Ming-Ming; Xu, Hong; Shi, Qiu-Zhi; Wei, Ying-Nai; Li, Zhan-Xian; Acta Crystallographica Section E 65 (2009) m225–; doi:10.1107/S1600536809002104

data_2220808
_publ_section_title
;{6,6'-Dimethoxy-2,2'-[4-bromo-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II)
 methanol solvate
;
_journal_coeditor_code           HG2467
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m225
_journal_paper_doi               10.1107/S1600536809002104
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C22 H17 Br N2 O4)], C H4 O'
_chemical_formula_moiety         'C22 H17 Br N2 Ni O4, C H4 O'
_chemical_formula_sum            'C23 H21 Br N2 Ni O5'
_chemical_formula_weight         544.04
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[4-bromo-<i>o</i>-
phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.042(2)
_cell_angle_beta                 96.971(3)
_cell_angle_gamma                95.932(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4991(12)
_cell_length_b                   11.8367(18)
_cell_length_c                   12.5428(19)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.70
_cell_volume                     1056.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5680
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3123
_reflns_number_total             4086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2467.cif
_cod_data_source_block           I
_cod_database_code               2220808
_cod_database_fobs_code          2220808