Hydrothermal Synthesis and Structural Characterization of a Coordination Polymer Containing Heptanuclear Co7(μ3-OH)8 Clusters
Ray-Kuang Chiang; Chi-Chun Huang; Ching-Shuei Wur; Inorganic Chemistry 40 (2001) 3237–3239; doi:10.1021/ic010164w

data_4319884
_publ_section_title
;
 Hydrothermal Synthesis and Structural Characterization of a Coordination
 Polymer Containing Heptanuclear Co7(\m3-OH)8 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3237
_journal_page_last               3239
_journal_paper_doi               10.1021/ic010164w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Co7(OH)8(C4N2H10)3(C2O4)3
_chemical_formula_sum            'C18 H38 Co7 N6 O20'
_chemical_formula_weight         1071.05
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   14.9903(11)
_cell_length_b                   14.9903(11)
_cell_length_c                   12.8345(17)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2497.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker AMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5403
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
   The absorption correction was based on symmetry-equivalent reflections
   using the SADABS program. Sheldric, G. M. SADABS; Siemens Analytical
   X-ray Instrument Division: Madison, WI, 1995.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       equant
_exptl_crystal_F_000             1611
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          1.278
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+16.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1231
_reflns_number_total             1349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010164w.cif
_cod_data_source_block           H71-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4319884