Synthesis of a new acetate bridged Cu(ii) building block generated 1D polymer and studies on structural, magnetic, antibacterial and anticancer properties
Pathak, Sayantan; Ghosh, Mithun K.; Mandal, Manab; Mandal, Vivekananda; Bhattacharyya, Arnab; Ghorai, Tanmay K.; New Journal of Chemistry 43 (2019) 2019–; doi:10.1039/C8NJ04937H

data_7058042
_publ_section_title
;
 Synthesis of a new acetate bridged Cu(ii) building block generated 1D
 polymer and studies on structural, magnetic, antibacterial and anticancer
 properties
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2019
_journal_paper_doi               10.1039/C8NJ04937H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C38 H42 Cu3 I6 N6 O8'
_chemical_formula_weight         1662.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-12-03 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.170(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.504(4)
_cell_length_b                   24.027(6)
_cell_length_c                   10.129(3)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.76
_cell_volume                     2574.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Duo Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    4.876
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1562
_exptl_crystal_preparation       'Magnetic properties,Biological activity'
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.865
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2353
_reflns_number_total             3338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04937h2.cif
_cod_data_source_block           Compound110
_cod_depositor_comments          'Adding full bibliography for 7058042.cif.'
_cod_original_cell_volume        2574.2(11)
_cod_database_code               7058042
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              36639