Three New Three-Dimensional Frameworks Based on Hepta-, Hexa-, and Pentanuclear Cobalt Clusters Derived from Substituted Isophthalic Acids: Synthesis, Structures, and Magnetic Properties
Tian, Chongbin; Lin, Zujin; Du, Shaowu; Crystal Growth & Design 13 (2013) 3746–; doi:10.1021/cg4007789

data_4508066
_publ_section_title
;
 Three New Three-Dimensional Frameworks Based on Hepta-, Hexa-, and
 Pentanuclear Cobalt Clusters Derived from Substituted Isophthalic Acids:
 Synthesis, Structures, and Magnetic Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3746
_journal_paper_doi               10.1021/cg4007789
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C54 H45 Co7 N0 O36'
_chemical_formula_weight         1682.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   17.2454(8)
_cell_length_b                   17.2454(8)
_cell_length_c                   84.294(6)
_cell_measurement_temperature    293(2)
_cell_volume                     21711(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            47535
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10080
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.1000
_platon_squeeze_details
;
;
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+133.6988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                4924
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4007789_si_003.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4508066