Selective dye sorption and metal ion sensing behaviours of a new Cd-based MOF
Manna, Priyanka; Hasija, Avantika; Chopra, Deepak; Mahata, Partha; New Journal of Chemistry 47 (2023) 19846–19855; doi:10.1039/D3NJ03179A

data_7062701
_publ_section_title
;
 Selective dye sorption and metal ion sensing behaviours of a new Cd-based
 MOF
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19846
_journal_page_last               19855
_journal_paper_doi               10.1039/D3NJ03179A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H21 Cd N5 O4'
_chemical_formula_sum            'C28 H21 Cd N5 O4'
_chemical_formula_weight         603.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   28.8807(13)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.24
_cell_volume                     7924.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0971
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+139.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3056
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03179a2.cif
_cod_data_source_block           m123
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NUMERICAL' was
changed to 'numerical' 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 7062701.cif.
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7062701
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.006 and sigma
for terminal atoms of 0.016 within 2A
3. Others
 Fixed Sof: C16A(0.5) H16A(0.5) C15A(0.5) H15A(0.5) C15B(0.5) H15B(0.5)
 C16B(0.5) H16B(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16A(H16A), C15A(H15A), C15B(H15B), C16B(H16B), C20(H20), C21(H21),
 C10(H10), C11(H11), C12(H12), C13(H13), C1A(H1A), C2A(H2A), C1B(H1B), C2B(H2B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              31954
_shelx_fab_checksum              62852
_olex2_submission_special_instructions 'No special instructions were received'