Acid-directed synthesis of three Cd-based metal–organic frameworks with luminescence and catalytic CO2 transformation properties
Zhang, Zhen-Wei; Hu, Hui; Wang, Ming-Zhen; Zhang, Qing; Zhou, Wen-Feng; Zhang, Yan-Kai; Yang, Xin-Yi; Liu, Xue-Ying; Zhang, Yong-Zheng; Geng, Longlong; Liu, Zhong-Min; Zhang, Da-Shuai; Zhuang, Shujuan; Wei, Rong-Min; Zhang, Xiuling; CrystEngComm  (2022) –; doi:10.1039/D2CE01327D

data_7245925
_publ_section_title
;
 Acid-directed synthesis of three Cd-based metal--organic frameworks with
 luminescence and catalytic CO2 transformation properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01327D
_journal_year                    2022
_chemical_formula_moiety         'C64 H46 Cd3 N12 O14'
_chemical_formula_sum            'C64 H46 Cd3 N12 O14'
_chemical_formula_weight         1544.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.372(3)
_cell_angle_beta                 63.205(3)
_cell_angle_gamma                73.101(3)
_cell_formula_units_Z            1
_cell_length_a                   12.933(2)
_cell_length_b                   13.250(2)
_cell_length_c                   13.770(2)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_cell_volume                     2008.5(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13632
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_refine_diff_density_max         1.955
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6873
_reflns_number_total             8846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01327d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2008.5(6)
_cod_database_code               7245925
_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 O(H,H) groups
2. Rigid bond restraints
 C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Rotating group:
 O5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C31(H31), C32(H32)
;
_shelx_res_checksum              65822
_shelx_hkl_checksum              42460
_shelx_fab_checksum              91953
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'