A new multi-functional Cu(ii)-organic framework as a platform for selective carbon dioxide chemical fixation and separation of organic dyes
Yan, Yang-Tian; Wang, Chen-Yang; Zheng, Li-Na; Wu, Yun-long; Liu, Jiao; Wu, Wei-Ping; Zhang, Wen-Yan; Wang, Yao-Yu; CrystEngComm 23 (2021) 8315–8322; doi:10.1039/D1CE01274F

data_7243729
_publ_section_title
;
 A new multi-functional Cu(ii)-organic framework as a platform for
 selective carbon dioxide chemical fixation and separation of organic dyes
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8315
_journal_page_last               8322
_journal_paper_doi               10.1039/D1CE01274F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.13(C184 H112 Cu16 O96)'
_chemical_formula_sum            'C23 H14 Cu2 O12'
_chemical_formula_weight         609.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.727(2)
_cell_length_b                   28.727(2)
_cell_length_c                   14.5895(19)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.834
_cell_measurement_theta_min      2.545
_cell_volume                     12040(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30342
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.678
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.672
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2987
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1656P)^2^+10.3168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1827
_reflns_number_total             2987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01274f2.cif
_cod_data_source_block           w_sq
_cod_depositor_comments          'Adding full bibliography for 7243729.cif.'
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7243729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C11-C8
 1.4 with sigma of 0.02
 O4-C11
 1.2 with sigma of 0.02
 C11-C9
 2.5 with sigma of 0.02
 C11-O3
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O3(0.25) H3(0.25) O4(0.25) C5(0.5) C3(0.5) H3A(0.5) C4(0.5)
 H4(0.5) C8(0.5) H8(0.25) C9(0.25) H9(0.25) C10(0.25) H10(0.25) C11(0.25)
 C6(0.5) H6(0.5) C7(0.5)
6.a Riding coordinates:
 O3(H3), O5(H5A,H5B), C4(H4), C6(H6)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              41120
_shelx_hkl_checksum              88
_shelx_fab_checksum              9909
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'