Metal ion modulation of polycatenation networks constructed by mixed rigid and flexible bridging ligands
Cheng, Xiao-Ning; Zhang, Wei-Xiong; Chen, Xiao-Ming; CrystEngComm 13 (2011) 6613–; doi:10.1039/c1ce05933e

data_7206763
_publ_section_title
;
 Metal ion modulation of polycatenation networks constructed by mixed
 rigid and flexible bridging ligands
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6613
_journal_paper_doi               10.1039/c1ce05933e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'Co2(C14H8O5)2(C10H8N2)3(H2O)2 C10H8N2 (H2O)4'
_chemical_formula_sum            'C34 H30 Co N4 O8'
_chemical_formula_weight         681.55
_chemical_name_common            (Co2(oba)2(bpy)3(H2O)2).bpy.H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.956(2)
_cell_length_b                   27.956(2)
_cell_length_c                   16.8396(13)
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.607
_cell_measurement_theta_min      2.498
_cell_volume                     13160.8(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39962
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0762P)^2^+24.4079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                4175
_reflns_number_total             6474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05933e.txt
_cod_data_source_block           2
_cod_original_cell_volume        13160.9(17)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7206763