Coordination assemblies of Coii/Niii/Mnii/Znii with 1,1′-biphenyl-2,2′-dicarboxylic acid and three positional isomeric ligands: structural diversity and properties
Huang, Fu-Ping; Bian, He-Dong; Yu, Qing; Tian, Jin-Lei; Liang, Hong; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; CrystEngComm 13 (2011) 6538–; doi:10.1039/c1ce05562c

data_7206649
_publ_section_title
;
 Coordination assemblies of Coii/Niii/Mnii/Znii with
 1,1&#x2032;-biphenyl-2,2&#x2032;-dicarboxylic acid and three positional
 isomeric ligands: structural diversity and properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6538
_journal_paper_doi               10.1039/c1ce05562c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C28 H25 Co N5 O6'
_chemical_formula_weight         586.46
_chemical_name_systematic
;
?
;
_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                103.76(3)
_cell_angle_beta                 102.53(3)
_cell_angle_gamma                94.49(3)
_cell_formula_units_Z            2
_cell_length_a                   9.850(2)
_cell_length_b                   11.721(2)
_cell_length_c                   12.217(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1324.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13581
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.6777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                4998
_reflns_number_total             6048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05562c.txt
_cod_data_source_block           aa1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7206649