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_4505922
_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 H20 Co N6 O7'
_chemical_formula_weight         467.31
_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                81.57(3)
_cell_angle_beta                 81.38(3)
_cell_angle_gamma                66.73(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8670(18)
_cell_length_b                   10.512(2)
_cell_length_c                   11.510(2)
_cell_measurement_temperature    293(2)
_cell_volume                     969.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0232
_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            7997
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.7053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan absorption based on SADABS program (Sheldrick, G. M.
 <i>SADABS</i> Version 2.05)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0333P)^2^+0.3225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                3158
_reflns_number_total             3399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201577w_si_002.cif
_cod_data_source_block           dd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        970.0(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4505922