Synthesis of multifunctional metal-organic frameworks and tuning the functionalities with pendant ligands.
Prasad, Thazhe Kootteri; Suh, Myunghyun Paik; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15034–15040; doi:10.1039/d0dt03012k

data_7705662
_publ_section_title
;
 Synthesis of multifunctional metal-organic frameworks and tuning the
 functionalities with pendant ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15034
_journal_page_last               15040
_journal_paper_doi               10.1039/d0dt03012k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C264 H192 O104 S24 Zn32'
_chemical_formula_weight         7889.44
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.970(10)
_cell_length_b                   29.970(10)
_cell_length_c                   29.970(10)
_cell_measurement_reflns_used    71208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.217
_cell_measurement_theta_min      2.220
_cell_volume                     26919(16)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'ADSC Q210 ADX program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    'Mercury (Bruno, et.al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement.details
' 1.00 degrees, 1.0 sec, detector distance 80.00 mm'
_diffrn_measurement_device_type  'ADSC Quantum-210 detector '
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'silicon (111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69998
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1787
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        24.834
_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7904
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1334
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3691
_refine_ls_wR_factor_ref         0.4010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                538
_reflns_number_total             1046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03012k2.cif
_cod_data_source_block           SNU-171
_cod_depositor_comments
'Adding full bibliography for 7705661--7705665.cif.'
_cod_original_cell_volume        26919(27)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7705662
_shelxl_version_number           2013-4
_shelx_res_checksum              29346