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_7705528
_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         447.808
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.638(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.287(2)
_cell_length_b                   22.731(7)
_cell_length_c                   11.092(3)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.64
_cell_volume                     1740.9(9)
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9883
_diffrn_measured_fraction_theta_max 0.9891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.9883
_diffrn_reflns_Laue_measured_fraction_max 0.9891
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16266
_diffrn_reflns_point_group_measured_fraction_full 0.9883
_diffrn_reflns_point_group_measured_fraction_max 0.9891
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.7719.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       prism
_exptl_crystal_F_000             903.414
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.0323
_refine_diff_density_min         -1.2969
_refine_diff_density_rms         0.2636
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.5399
_refine_ls_goodness_of_fit_ref   1.0291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.0282
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+14.7149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2701
_reflns_number_total             3373
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02817g2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7705524--7705528.cif.'
_cod_original_cell_volume        1741.1(9)
_cod_database_code               7705528
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.808(2)
 0.192(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F1A) = Uanis(F1)
4. Others
 Sof(F1)=Sof(H15)=1-FVAR(1)
 Sof(H11)=Sof(F1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C4(H4), C3(H3), C1(H1), C6(H6), C13(H13), C12(H12),
 C14(H14), C15(H15)
5.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'