Tuning the Subunits and Topologies in Cluster-Based Cobalt‒Organic Frameworks by Varying the Reaction Conditions
Zhao, Jiong-Peng; Song, Wei-Chao; Zhao, Ran; Yang, Qian; Hu, Bo-Wen; Bu, Xian-He; Crystal Growth & Design 13 (2013) 2858–; doi:10.1021/cg4002626

data_4510747
_publ_section_title
;
 Tuning the Subunits and Topologies in Cluster-Based Cobalt--Organic
 Frameworks by Varying the Reaction Conditions
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2858
_journal_paper_doi               10.1021/cg4002626
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C48 H42 Co5 N8 O22'
_chemical_formula_weight         1377.55
_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                67.25(3)
_cell_angle_beta                 80.94(3)
_cell_angle_gamma                70.26(3)
_cell_formula_units_Z            1
_cell_length_a                   10.975(2)
_cell_length_b                   12.139(2)
_cell_length_c                   13.728(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1586.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13238
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.355
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             697
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1193P)^2^+3.4077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2937
_reflns_number_gt                2821
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4002626_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1586.8(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4510747