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_4508068
_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 H46 Co5 N0 O28'
_chemical_formula_weight         1437.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   14.3747(15)
_cell_length_b                   23.957(3)
_cell_length_c                   18.633(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6416.7(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (2x2 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54266
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale red'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.0600
_platon_squeeze_details
;
;
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.578(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         14642
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                13813
_reflns_number_total             14642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4007789_si_003.cif
_cod_data_source_block           Compound_3
_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_cell_volume        6416.9(12)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4508068