Synthesis, Structures, and Sorption Properties of Two New Metal-Organic Frameworks Constructed by the Polycarboxylate Ligand Derived from Cyclotriphosphazene.
Han, Jing-Hua; Hu, Bing-Qian; Li, Tangming; Liang, Hao; Yu, Fan; Zhao, Qiang; Li, Bao; ACS omega 6 (2021) 23110–23116; doi:10.1021/acsomega.1c02492

data_4519072
_publ_section_title
;
 Synthesis, Structures, and Sorption Properties of Two New Metal-Organic
 Frameworks Constructed by the Polycarboxylate Ligand Derived from
 Cyclotriphosphazene.
;
_journal_issue                   36
_journal_name_full               'ACS omega'
_journal_page_first              23110
_journal_page_last               23116
_journal_paper_doi               10.1021/acsomega.1c02492
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C62 H40 Cu3 N7 O24 P3'
_chemical_formula_sum            'C62 H40 Cu3 N7 O24 P3'
_chemical_formula_weight         1550.57
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6520(12)
_cell_length_b                   33.684(2)
_cell_length_c                   16.5376(12)
_cell_measurement_reflns_used    7024
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.42
_cell_volume                     9275.7(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            9091
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.209
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             9091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c02492_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        9275.7(12)
_cod_database_code               4519072
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C13(H13), C20(H20), C6(H6), C3(H3), C7(H7), C21(H21), C11(H11),
 C28(H28), C14(H14), C31(H31), C29(H29), C10(H10), C17(H17), C4(H4), C27(H27),
 C18(H18), C26(H26), C22(H22), C23(H23)
;
_shelx_res_checksum              98536
_shelx_hkl_checksum              24143
_olex2_submission_special_instructions 'No special instructions were received'