A versatile V-shaped tetracarboxylate building block for constructing mixed-ligand Co(ii) and Mn(ii) complexes incorporating various N-donor co-ligands
Fu, Feng; Li, Dong-Sheng; Wu, Ya-Pan; Gao, Xiao-Ming; Du*, Miao; Tang, Long; Zhang, Xiao-Ning; Meng, Cai-Xia; CrystEngComm 12 (2010) 1227–; doi:10.1039/b913861g

data_7211731
_publ_section_title
;
 A versatile V-shaped tetracarboxylate building block for constructing
 mixed-ligand Co(ii) and Mn(ii) complexes incorporating various N-donor
 co-ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1227
_journal_paper_doi               10.1039/b913861g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C40 H34 Co2 N4 O16 S'
_chemical_formula_weight         976.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                92.863(2)
_cell_angle_beta                 100.801(2)
_cell_angle_gamma                93.957(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7399(9)
_cell_length_b                   14.1982(17)
_cell_length_c                   18.887(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2029.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10333
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.7215
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0010(5)
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0543P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                4517
_reflns_number_total             7064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913861g.txt
_cod_data_source_block           xb1617
_cod_database_code               7211731