Aliphatic amine mediated assembly of [M6(mna)6] (M = Cu/Ag) into extended two-dimensional structures: synthesis, structure and Lewis acid catalytic studies
Sarkar, Anupam; Jana, Ajay Kumar; Natarajan, Srinivasan; New Journal of Chemistry 45 (2021) 6503–6511; doi:10.1039/D1NJ00544H

data_7060446
_publ_section_title
;
 Aliphatic amine mediated assembly of [M6(mna)6] (M = Cu/Ag) into extended
 two-dimensional structures: synthesis, structure and Lewis acid catalytic
 studies
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6503
_journal_page_last               6511
_journal_paper_doi               10.1039/D1NJ00544H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C42 H44 Cd Cu6 N12 O22 S6'
_chemical_formula_weight         1754.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                64.612(4)
_cell_angle_beta                 82.183(4)
_cell_angle_gamma                75.630(4)
_cell_formula_units_Z            1
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_cell_measurement_temperature    120(2)
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_cell_volume                     1507.52(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_number            14200
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         3.368
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.762
_exptl_transmission_factor_min   0.527
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+7.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6832
_reflns_number_total             9239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00544h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060445--7060447.cif.'
_cod_database_code               7060446
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              12795
_shelx_hkl_checksum              69704