Metal organic frameworks decorated with free carboxylic acid groups: topology, metal capture and dye adsorption properties.
Ahamad, M. Naqi; Khan, M. Shahnawaz; Shahid, M.; Ahmad, Musheer; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14690–14705; doi:10.1039/d0dt02949a

data_7705491
_publ_section_title
;
 Metal organic frameworks decorated with free carboxylic acid groups:
 topology, metal capture and dye adsorption properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14690
_journal_page_last               14705
_journal_paper_doi               10.1039/d0dt02949a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H18 Cu N2 O12'
_chemical_formula_sum            'C28 H18 Cu N2 O12'
_chemical_formula_weight         638.01
_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'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.724(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6268(6)
_cell_length_b                   11.0196(6)
_cell_length_c                   22.5383(13)
_cell_measurement_reflns_used    4897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.93
_cell_volume                     2584.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20168
_diffrn_reflns_theta_full        25.0459
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1839 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.7001.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.6397
_exptl_crystal_description       block
_exptl_crystal_F_000             1302.1523
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.3836
_refine_diff_density_min         -0.5361
_refine_diff_density_rms         0.1001
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.8527
_refine_ls_goodness_of_fit_ref   1.0865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0865
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+8.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1929
_reflns_number_total             2287
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02949a2.cif
_cod_data_source_block           nh72
_cod_depositor_comments
'Adding full bibliography for 7705490--7705492.cif.'
_cod_database_code               7705491
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3a), C6(H6), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'