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_4519071
_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         'C31 H23 Cu2 N3 O13 P2'
_chemical_formula_sum            'C31 H23 Cu2 N3 O13 P2'
_chemical_formula_weight         834.54
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-04
_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
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   18.3668(11)
_cell_length_b                   18.3668(11)
_cell_length_c                   49.803(3)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.05
_cell_measurement_theta_min      2.80
_cell_volume                     14549.7(15)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.917
_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  0.053
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_number            8778
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.308
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8778
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3979
_reflns_number_total             8778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c02492_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        14550(2)
_cod_database_code               4519071
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cu2, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim O5 \\sim C15 \\sim Cu1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cu2 \\sim O7 \\sim C22 \\sim O8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C22 \\sim O7 \\sim Cu2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cu2 \\sim O7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C28(H28), C24(H24), C6(H6), C21(H21), C7(H7), C4(H4),
 C25(H25), C10(H10), C20(H20), C27(H27), C18(H18), C3(H3), C11(H11), C17(H17),
 C31(H31)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              76011
_shelx_hkl_checksum              18284
_olex2_submission_special_instructions 'No special instructions were received'