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_7214733
_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         'C56 H78 N14 Ni2 O21'
_chemical_formula_sum            'C56 H78 N14 Ni2 O21'
_chemical_formula_weight         1400.74
_chemical_name_common            (Ni2(B1)(L2)2)-13(H2O)
_chemical_name_systematic
;
[Ni2(B1)(L2)2]-13(H2O)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.438(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4995(19)
_cell_length_b                   12.4212(14)
_cell_length_c                   40.153(6)
_cell_measurement_reflns_used    33460
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6387.2(15)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39912
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         11102
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0699P)^2^+6.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                8660
_reflns_number_total             11102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce26338f.txt
_cod_data_source_block           2
_cod_original_cell_volume        6387.3(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7214733