Cobalt coordination polymers regulated by in situ ligand transformation
Huang, Tao; Wang, Yu-Ling; Yin, Qi; Karadeniz, Bahar; Li, Hong-Fang; Lü, Jian; Cao, Rong; CrystEngComm 18 (2016) 2742–; doi:10.1039/C6CE00104A

data_7224550
_publ_section_title
;
 Cobalt coordination polymers regulated by in situ ligand transformation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2742
_journal_paper_doi               10.1039/C6CE00104A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.5(C96 H64 Co2 N20 O12), 2(C3 H7 N O), 2(H2 O), 2(H O)'
_chemical_formula_sum            'C54 H54 Co N12 O12'
_chemical_formula_weight         1122.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9004(16)
_cell_length_b                   7.9696(6)
_cell_length_c                   27.613(2)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.701
_cell_measurement_theta_min      3.374
_cell_volume                     5479.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'super nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_min         3.374
_exptl_absorpt_coefficient_mu    0.386
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       purple
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+4.0673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4358
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00104a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224550--7224552.cif.'
_cod_database_code               7224550
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O39(H39A,H39B)
2.b Rotating group:
 O33(H33A,H33B)
2.c Ternary CH refined with riding coordinates:
 C2AA(H2AA)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C12(H12), C10(H10), C27(H27), C25(H25), C13(H13), C24(H24),
 C28(H28), C35(H35), C4(H4), C5(H5), C2(H2A), C3(H3)
2.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              69105
_olex2_submission_special_instructions 'No special instructions were received'