Coordination polymers with mixed 4,4′-bipyridine-2,2′,6, 6′-tetracarboxylate and imidazole-containing ligands: synthesis, structure and properties
Chen, Min; Bai, Zheng-Shuai; Liu, Qing; Okamura, Taka-aki; Lu, Yi; Sun, Wei-Yin; CrystEngComm 14 (2012) 8642–; doi:10.1039/c2ce26338f

data_7214732
_publ_section_title
;
 Coordination polymers with mixed 4,4&#x2032;-bipyridine-2,2&#x2032;,6,
 6&#x2032;-tetracarboxylate and imidazole-containing ligands: synthesis,
 structure and properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8642
_journal_paper_doi               10.1039/c2ce26338f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C52 H61 Mn4 N11 O28'
_chemical_formula_sum            'C52 H61 Mn4 N11 O28'
_chemical_formula_weight         1507.88
_chemical_name_common            (Mn4(H2O)6(L2)(B1)2)-DMF-5(H2O)
_chemical_name_systematic
;
[Mn4(H2O)6(L2)(B1)2]-DMF-5(H2O)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-17
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.073(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9016(15)
_cell_length_b                   22.154(3)
_cell_length_c                   13.0426(19)
_cell_measurement_reflns_used    23851
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3068.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_source
;
MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.047
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                8918
_reflns_number_total             10728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce26338f.txt
_cod_data_source_block           1
_cod_original_cell_volume        3068.4(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7214732