{6,6'-Dimethoxy-2,2'-[6-bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}copper(II) methanol solvate
Jia, Zhen; Acta Crystallographica Section E 65 (2009) m343–; doi:10.1107/S1600536809003316

data_2221040
_publ_section_title
;{6,6'-Dimethoxy-2,2'-[6-bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
 methanol solvate
;
_journal_coeditor_code           CV2514
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_paper_doi               10.1107/S1600536809003316
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C21 H16 Br N3 O4)], C H4 O'
_chemical_formula_moiety         'C21 H16 Br Cu N3 O4, C H4 O'
_chemical_formula_sum            'C22 H20 Br Cu N3 O5'
_chemical_formula_weight         549.86
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[6-bromopyridine-2,3-
diylbis(nitrilomethylidyne)]diphenolato}copper(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                104.345(2)
_cell_angle_beta                 96.467(2)
_cell_angle_gamma                96.531(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4520(8)
_cell_length_b                   11.5402(13)
_cell_length_c                   12.9432(14)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.501
_cell_measurement_theta_min      3.012
_cell_volume                     1059.9(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.2066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2885
_reflns_number_total             3705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2514.cif
_cod_data_source_block           I
_cod_database_code               2221040
_cod_database_fobs_code          2221040