Crystal structure of {1-(2,3-dimethyl-5-oxido-1-phenyl-1<i>H</i>-pyrazol-2-ium-4-yl-κ<i>O</i>)-2-[3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene-κ<i>O</i>]hydrazinido-κ<i>N</i>^1^}chloridocopper(II) from laboratory X-ray powder data
Kovalchukova, Olga; Nguen, Van; Strashnova, Svetlana; Kuznetsov, Dmitry; Berikashvili, Teimuraz; Acta Crystallographica Section E 71 (2015) 124–127; doi:10.1107/S205698901402756X

data_2240360
_publ_section_title
;
 Crystal structure of
 {1-(2,3-dimethyl-5-oxido-1-phenyl-1<i>H</i>-pyrazol-2-ium-4-yl-\k<i>O</i>)-2-[3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene-\k<i>O</i>]hydrazinido-\k<i>N</i>^1^}chloridocopper(II)
 from laboratory X-ray powder data
;
_journal_coeditor_code           VN2088
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              124
_journal_page_last               127
_journal_paper_doi               10.1107/S205698901402756X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C21 H19 N6 O2) Cl]'
_chemical_formula_moiety         'C21 H19 Cl Cu N6 O2'
_chemical_formula_sum            'C21 H19 Cl Cu N6 O2'
_chemical_formula_weight         486.41
_chemical_name_systematic
{1-(2,3-Dimethyl-5-oxido-1-phenyl-1<i>H</i>-pyrazol-2-ium-4-yl-\k<i>O</i>)-2-[3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene-\k<i>O</i>]hydrazinido-\k<i>N</i>^1^}chloridocopper(II)
_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'
_audit_creation_method           'MRIA, SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1520(18)
_cell_length_b                   22.1306(17)
_cell_length_c                   6.7310(14)
_cell_measurement_reflns_used    1140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.48
_cell_measurement_theta_min      2.99
_cell_volume                     2209.4(6)
_computing_cell_refinement
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992)
;
_computing_data_collection
;
<i>G670 Imaging Plate Guinier Camera Software</i> (Huber, 2002)
;
_computing_data_reduction
;
<i>G670 Imaging Plate Guinier Camera Software</i> (Huber, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_refinement
;
<i>MRIA</i> (Zlokazov & Chernyshev, 1992)
;
_computing_structure_solution
;
simulated annealing (Zhukov <i>et al.</i>, 2001)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_pd_char_colour                  brown'
_pd_char_particle_morphology     needle
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        75.00
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        7101
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        75.00
_pd_proc_2theta_range_min        4.00
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
Symmetrized harmonics expansion up to the 4th order
(Ahtee <i>et al.</i>, 1989; J\"arvinen, 1993)
;
_pd_proc_ls_profile_function
;
split-type pseudo-Voigt (Toraya, 1986)
;
_pd_proc_ls_prof_R_factor        0.0192
_pd_proc_ls_prof_wR_expected     0.0185
_pd_proc_ls_prof_wR_factor       0.0243
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.317
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_restraints     117
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            vn2088sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240360
_cod_database_fobs_code          2240360