Synthesis, characterization, computational and antimicrobial activities of a novel iridium thiourea complex
Kumar, Sumit; Purcell, Walter; Conradie, Jeanet; Bragg, Robert; Langner, Ernst Hendrik; New J. Chem. 41 (2017) 10919–10928; doi:10.1039/C7NJ02019H

data_7056521
_publ_section_title
;
 Synthesis, characterization, computational and antimicrobial activities
 of a novel iridium thiourea complex
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              10919
_journal_page_last               10928
_journal_paper_doi               10.1039/C7NJ02019H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C14 H26 Ir N4 S2, Cl'
_chemical_formula_sum            'C14 H26 Cl Ir N4 S2'
_chemical_formula_weight         542.16
_chemical_name_systematic
;
(1,5-Cyclooctadiene)-bis(N,N'-dimethylthiourea)-iridium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-09T11:23:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.741(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.697(4)
_cell_length_b                   15.165(6)
_cell_length_c                   14.304(4)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.35
_cell_volume                     1784.2(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32564
_diffrn_reflns_theta_full        28.6
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_T_max  0.6100
_exptl_absorpt_correction_T_min  0.2352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+1.8683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                4153
_reflns_number_total             4529
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7nj02019h1.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7056521