Three types of copper derivatives formed by CuCl<sub>2</sub>·2H<sub>2</sub>O interaction with (<i>Z</i>)-3-aryl-2-(methylthio)-5-(pyridine-2-ylmethylene)-3,5-dihydro-4<i>H</i>-imidazol-4-ones.
Guk, Dmitry; Naumov, Alexei; Krasnovskaya, Olga; Tafeenko, Viktor; Moiseeeva, Anna; Pergushov, Vladimir; Melnikov, Michail; Zyk, Nikolai; Majouga, Alexander; Belolglazkina, Elena; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14528–14535; doi:10.1039/d0dt02817g

data_7705527
_publ_section_title
;
 Three types of copper derivatives formed by
 CuCl<sub>2</sub>&#x00B7;2H<sub>2</sub>O interaction with
 (<i>Z</i>)-3-aryl-2-(methylthio)-5-(pyridine-2-ylmethylene)-3,5-dihydro-4<i>H</i>-imidazol-4-ones.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14528
_journal_page_last               14535
_journal_paper_doi               10.1039/d0dt02817g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H12 Cl2 Cu F N3 O S'
_chemical_formula_sum            'C16 H12 Cl2 Cu F N3 O S'
_chemical_formula_weight         447.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-10 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.8170(10)
_cell_length_b                   20.7265(5)
_cell_length_c                   7.27860(10)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      65.5
_cell_measurement_theta_min      4.5
_cell_volume                     7062.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            33441
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.904
_diffrn_reflns_theta_max         66.904
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                2086
_reflns_number_total             2989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02817g2.cif
_cod_data_source_block           4fseme_needle
_cod_depositor_comments
'Adding full bibliography for 7705524--7705528.cif.'
_cod_database_code               7705527
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82170