Co(ii)/Ni(ii) coordination polymers incorporated with a bent connector: crystal structures and magnetic properties
Huang, Fu-Ping; Li, Hai-Ye; Yu, Qing; Bian, He-Dong; Tian, Jin-Lei; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; CrystEngComm 14 (2012) 4756–; doi:10.1039/c2ce25586c

data_7215020
_publ_section_title
;
 Co(ii)/Ni(ii) coordination polymers incorporated with a bent connector:
 crystal structures and magnetic properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4756
_journal_paper_doi               10.1039/c2ce25586c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H23 Co2 N5 O13'
_chemical_formula_weight         635.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b 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            4
_cell_length_a                   23.501(5)
_cell_length_b                   10.181(2)
_cell_length_c                   10.334(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2472.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7015
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0281P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2131
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25586c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7215020