Two novel complexes based on hexagonal-planar {Co6} and rhombic {Zn4} clusters with different eight-connected topologies
Wang, Nan; Ma, Jian-Gong; Shi, Wei; Cheng, Peng; CrystEngComm 14 (2012) 5634–; doi:10.1039/c2ce25224d

data_7208230
_publ_section_title
;
 Two novel complexes based on hexagonal-planar {Co6} and rhombic {Zn4}
 clusters with different eight-connected topologies
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5634
_journal_paper_doi               10.1039/c2ce25224d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C19 H18 Cl0.5 Co1.5 N6 O3.5'
_chemical_formula_weight         492.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           109
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_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                   22.2357(3)
_cell_length_b                   22.2357(3)
_cell_length_c                   33.9623(5)
_cell_measurement_reflns_used    10494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0159
_cell_measurement_theta_min      2.7208
_cell_volume                     16791.9(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20581
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1309P)^2^+25.0563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                6290
_reflns_number_total             7137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25224d.txt
_cod_data_source_block           p110604h
_cod_original_sg_symbol_H-M      I41md
_cod_original_formula_sum        'C19 H18 Cl0.50 Co1.50 N6 O3.50'
_cod_database_code               7208230