Design and construction of polyaromatic group containing Cd(ii)-based coordination polymers for solvent-free Strecker-type cyanation of acetals
Karmakar, Anirban; Paul, Anup; Santos, Pedro M. R.; Santos, Inês R. M.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; New Journal of Chemistry 46 (2022) 10201–10212; doi:10.1039/D2NJ00168C

data_7061503
_publ_section_title
;
 Design and construction of polyaromatic group containing Cd(ii)-based
 coordination polymers for solvent-free Strecker-type cyanation of acetals
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10201
_journal_page_last               10212
_journal_paper_doi               10.1039/D2NJ00168C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C119 H122 Cd4 N13 O25'
_chemical_formula_weight         2583.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.39
_cell_volume                     11566(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0304
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_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         2.189
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.90
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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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^)+(0.0468P)^2^+89.5262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20709
_reflns_number_total             23693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00168c2.cif
_cod_data_source_block           CP1
_cod_depositor_comments
'Adding full bibliography for 7061503--7061504.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061503
_shelx_estimated_absorpt_t_min   0.869
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_shelxl_version_number           2014/6
_shelx_res_checksum              4348
_shelx_fab_checksum              80624