Synthesis and dye adsorption studies of the {dibromo(1,1′-(1,2-ethanediyl)bis(3-methyl-imidazole-2-thione)dicopper(i)}n polymer and its conversion to CuO nanospheres for photocatalytic and antibacterial applications
Beheshti, Azizolla; Mousavifard, Elham Sadat; Zargar, Behrooz; Mayer, Peter; Rezatofighi, Seyedeh Elham; New Journal of Chemistry 44 (2020) 8520–8537; doi:10.1039/D0NJ01721C

data_7059609
_publ_section_title
;
 Synthesis and dye adsorption studies of the
 {dibromo(1,1&#x2032;-(1,2-ethanediyl)bis(3-methyl-imidazole-2-thione)dicopper(i)}n
 polymer and its conversion to CuO nanospheres for photocatalytic and
 antibacterial applications
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8520
_journal_page_last               8537
_journal_paper_doi               10.1039/D0NJ01721C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C10 H14 N4 S, Cu Br3'
_chemical_formula_sum            'C10 H14 Br3 Cu N4 S'
_chemical_formula_weight         525.58
_chemical_name_common            AB124
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                Cu_Br_C10H14N4S_wv329_beheshti
_audit_creation_method           'APEX3 v2017.3-0'
_audit_update_record
;
2019-04-10 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8850(4)
_cell_length_b                   7.0118(2)
_cell_length_c                   18.0443(6)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      26.0968
_cell_measurement_theta_min      3.1202
_cell_volume                     1587.17(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14753
_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         26.371
_diffrn_reflns_theta_min         3.120
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.051
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+1.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2693
_reflns_number_total             3250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01721c2.cif
_cod_data_source_block           wv329
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059609--7059610.cif.

 Adding full bibliography for 7059609--7059610.cif.
;
_cod_database_code               7059609
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              4704