pH-dependent formation of different coordination cages based on Co4-TC4A secondary building units and bridging ligands
Hang, Xinxin; Wang, Shentang; Zhu, Xiaofei; Han, Haitao; Liao, Wuping; CrystEngComm 18 (2016) 4938–; doi:10.1039/C6CE00028B

data_7224069
_publ_section_title
;
 pH-dependent formation of different coordination cages based on Co4-TC4A
 secondary building units and bridging ligands
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4938
_journal_paper_doi               10.1039/C6CE00028B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C216 H212 Cl4 Co16 F4 N4 O44 S16'
_chemical_formula_weight         5241.43
_chemical_name_common
'{Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13FH6NO4]4}'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.6717(11)
_cell_length_b                   26.3547(7)
_cell_length_c                   33.6116(9)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.71
_cell_measurement_theta_min      2.86
_cell_volume                     34644.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            170876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        42.720
_diffrn_reflns_theta_max         42.720
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    7.418
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       diamond
_exptl_crystal_F_000             10672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         12358
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+547.6978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10743
_reflns_number_total             12358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00028b2.cif
_cod_data_source_block           119
_cod_depositor_comments
'Adding full bibliography for 7224069--7224072.cif.'
_cod_database_code               7224069
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.319
_shelx_estimated_absorpt_t_max   0.402
_shelx_res_checksum              69790