Coordination Assemblies of CoII/NiII/ ZnII/CdIIwith Succinic Acid and Bent Connectors: Structural Diversity and Spin-Canted Antiferromagnetism
Huang, Fu-Ping; Zhang, Qian; Yu, Qing; Bian, He-Dong; Liang, Hong; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; Crystal Growth & Design 12 (2012) 1890–; doi:10.1021/cg201577w

data_4505924
_publ_section_title
;
 Coordination Assemblies of CoII/NiII/ ZnII/CdIIwith Succinic Acid and
 Bent Connectors: Structural Diversity and Spin-Canted Antiferromagnetism
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1890
_journal_paper_doi               10.1021/cg201577w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C16 H19 N5 Ni O7'
_chemical_formula_weight         452.05
_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                85.47(3)
_cell_angle_beta                 81.33(3)
_cell_angle_gamma                67.78(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4440(17)
_cell_length_b                   10.685(2)
_cell_length_c                   11.195(2)
_cell_measurement_temperature    293(2)
_cell_volume                     924.1(4)
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8024
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2786
_reflns_number_total             3422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201577w_si_004.cif
_cod_data_source_block           aa
_cod_original_cell_volume        924.1(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505924