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_7224070
_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            'C264 H224 Cl4 Co16 F8 N8 O48 S16'
_chemical_formula_weight         6026.14
_chemical_name_common            '{Co16 Cl4 [C40H44S4O4]4 [C13FH6NO4]8}'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.1460(5)
_cell_length_b                   30.1460(5)
_cell_length_c                   21.5634(5)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.53
_cell_measurement_theta_min      3.87
_cell_volume                     19596.4(6)
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        44.500
_diffrn_reflns_theta_max         44.500
_diffrn_reflns_theta_min         3.867
_exptl_absorpt_coefficient_mu    6.641
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       block
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1928P)^2^+87.1336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3558
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00028b2.cif
_cod_data_source_block           120
_cod_depositor_comments
'Adding full bibliography for 7224069--7224072.cif.'
_cod_original_cell_volume        19596.4(8)
_cod_database_code               7224070
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.288
_shelx_estimated_absorpt_t_max   0.381
_shelx_res_checksum              82369