Cobalt-cluster-based coordination polymers with size-matching mixed ligands
Han, Li-Wei; Lü, Jian; Lin, Zu-Jin; Cao, Rong; CrystEngComm 16 (2014) 1749–; doi:10.1039/c3ce42110d

data_7214050
_publ_section_title
;
 Cobalt-cluster-based coordination polymers with size-matching mixed
 ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1749
_journal_paper_doi               10.1039/c3ce42110d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C92 H56 Co5 F24 N4 O18, 4 (C4 H9 N O)'
_chemical_formula_sum            'C108 H94 Co5 F24 N8 O22'
_chemical_formula_weight         2606.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_cell_angle_alpha                100.763(4)
_cell_angle_beta                 100.701(2)
_cell_angle_gamma                100.779(3)
_cell_formula_units_Z            1
_cell_length_a                   15.792(5)
_cell_length_b                   15.821(5)
_cell_length_c                   18.031(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4233(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.942
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33743
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.554
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_F_000             1325
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         18371
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9439
_reflns_number_total             18371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42110d.txt
_cod_data_source_block           3_bcphfp_BPE_Co5
_cod_database_code               7214050
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C6, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C12, C11, C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C18, C17, C7, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C21, C26, C25, C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C30, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C39, C40, C43, C42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C31(H31), C34(H34), C39(H39), C22(H22), C9(H9), C41(H41), C11(H11),
 C18(H18), C35(H35), C42(H42), C23(H23), C32(H32), C15(H15), C25(H25), C14(H14),
  C8(H8), C4(H4), C12(H12), C5(H5), C2(H2), C17(H17), C40(H40), C6(H6)
;
_shelx_res_checksum              93347
_shelx_hkl_checksum              82500