Structural Diversity of a Series of Mn(II), Cd(II), and Co(II) Complexes with Pyridine Donor Diimide Ligands
Li, Guo-Bi; Liu, Jun-Min; Cai, Yue-Peng; Su, Cheng-Yong; Crystal Growth & Design 11 (2011) 2763–; doi:10.1021/cg1014913

data_4500381
_publ_section_title
;
 Structural Diversity of a Series of Mn(II), Cd(II), and Co(II) Complexes
 with Pyridine Donor Diimide Ligands
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2763
_journal_paper_doi               10.1021/cg1014913
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C55 H32 Mn N10 O14 S2'
_chemical_formula_weight         1175.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.564(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6655(9)
_cell_length_b                   13.4822(5)
_cell_length_c                   15.6206(6)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5601
_cell_measurement_theta_min      2.9493
_cell_volume                     5843.0(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxfor Germini Sl Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1795P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2611
_reflns_number_gt                2451
_reflns_number_total             3932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014913_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500381