Dye adsorption performance of an anionic Cd2+ MOF material based on semi-rigid hexacarboxylic acid
Xiong, Yuxuan; Li, Dan-Dan; Yu, Jie-Hui; Yang, Qingfeng; CrystEngComm 26 (2024) 4579–4591; doi:10.1039/D4CE00362D

data_7249095
_publ_section_title
;
 Dye adsorption performance of an anionic Cd2+ MOF material based on
 semi-rigid hexacarboxylic acid
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4579
_journal_page_last               4591
_journal_paper_doi               10.1039/D4CE00362D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C30 H12 Cd2 O15'
_chemical_formula_weight         837.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.893(3)
_cell_angle_beta                 105.772(3)
_cell_angle_gamma                100.319(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1258(10)
_cell_length_b                   17.1023(18)
_cell_length_c                   17.3953(18)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.3891
_cell_measurement_theta_min      2.8381
_cell_volume                     2785.6(5)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD are detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33660
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+17.5463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3019
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                8000
_reflns_number_total             9792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00362d12.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249095.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7249095