Assembling hierarchical metal-oxygen building units with a semirigid tetracarboxylate ligand to a three-dimensional framework for nitrobenzene sensing
Song, Xuezhi; Gao, Liguo; Wang, Yuxiang; Chen, Xiaolei; Qiao, Liang; Tan, Zhenquan; Dalton Trans.  (2017) –; doi:10.1039/C7DT00888K

data_7042719
_publ_section_title
;
 Assembling hierarchical metal-oxygen building units with a semirigid
 tetracarboxylate ligand to a three-dimensional framework for nitrobenzene
 sensing
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00888K
_journal_year                    2017
_chemical_formula_sum            'C64 H26 Cd9 O52'
_chemical_formula_weight         2638.45
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.772(9)
_cell_angle_beta                 95.147(10)
_cell_angle_gamma                101.478(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6728(16)
_cell_length_b                   14.9520(19)
_cell_length_c                   25.040(6)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.88
_cell_volume                     3898.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_min         2.857
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         5.270
_refine_diff_density_min         -3.658
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         15267
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+51.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13811
_reflns_number_total             15267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00888k2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7042719
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.660
_shelx_res_checksum              31141