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_7705492
_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         'C48 H34 N6 Ni2 O13, H2 O'
_chemical_formula_sum            'C48 H36 N6 Ni2 O14'
_chemical_formula_weight         1038.24
_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     iterative
_audit_creation_date             2020-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4402(10)
_cell_length_b                   20.0572(10)
_cell_length_c                   19.5627(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.24
_cell_volume                     8694.3(7)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.1220
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68793
_diffrn_reflns_theta_full        25.0425
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.5862
_exptl_crystal_description       block
_exptl_crystal_F_000             4279.8449
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.2827
_refine_diff_density_min         -0.9315
_refine_diff_density_rms         0.1404
_refine_ls_d_res_high            0.8395
_refine_ls_d_res_low             8.5232
_refine_ls_goodness_of_fit_ref   1.1805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1805
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0366
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+21.8713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5534
_reflns_number_total             7684
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02949a2.cif
_cod_data_source_block           NH68
_cod_depositor_comments
'Adding full bibliography for 7705490--7705492.cif.'
_cod_database_code               7705492
_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.a Free rotating group:
 O14(H14a,H14b)
2.b Rotating group:
 O13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9a), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C35(H35), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'