Crystal structure of dichlorido-1κ<i>Cl</i>,2κ<i>Cl</i>-(μ~2~-3,5-dimethyl-1<i>H</i>-pyrazolato-1κ<i>N</i>^2^:2κ<i>N</i>^1^)(3,5-dimethyl-1<i>H</i>-pyrazole-2κ<i>N</i>^2^){μ-2-[(2-hydroxyethyl)amino-1κ^2^<i>N</i>,<i>O</i>]ethanolato-1:2κ^2^<i>O</i>:<i>O</i>}dicopper(II)
Vynohradov, Oleksandr S.; Pavlenko, Vadim A.; Safyanova, Inna S.; Znovjyak, Kateryna; Shova, Sergiu; Safarmamadov, Safarmamad M.; Acta Crystallographica Section E 76 (2020) 1503–1507; doi:10.1107/S2056989020011184

data_2243555
_publ_section_title
;
 Crystal structure of
 dichlorido-1\k<i>Cl</i>,2\k<i>Cl</i>-(\m~2~-3,5-dimethyl-1<i>H</i>-pyrazolato-1\k<i>N</i>^2^:2\k<i>N</i>^1^)(3,5-dimethyl-1<i>H</i>-pyrazole-2\k<i>N</i>^2^){\m-2-[(2-hydroxyethyl)amino-1\k^2^<i>N</i>,<i>O</i>]ethanolato-1:2\k^2^<i>O</i>:<i>O</i>}dicopper(II)
;
_journal_coeditor_code           ZQ2256
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1503
_journal_page_last               1507
_journal_paper_doi               10.1107/S2056989020011184
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Cu2 (C5 H7 N2) (C4 H10 N O2) Cl2 (C5 H8 N2)]'
_chemical_formula_moiety         'C14 H25 Cl2 Cu2 N5 O2'
_chemical_formula_sum            'C14 H25 Cl2 Cu2 N5 O2'
_chemical_formula_weight         493.37
_chemical_name_systematic
Dichlorido-1\k<i>Cl</i>,2\k<i>Cl</i>-(\m~2~-3,5-dimethyl-1<i>H</i>-pyrazolato-1\k<i>N</i>^2^:2\k<i>N</i>^1^)(3,5-dimethyl-1<i>H</i>-pyrazole-2\k<i>N</i>^2^){\m-2-[(2-hydroxyethyl)amino-1\k^2^<i>N</i>,<i>O</i>]ethanolato-1:2\k^2^<i>O</i>:<i>O</i>}dicopper(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                92.373(4)
_cell_angle_beta                 102.383(5)
_cell_angle_gamma                112.703(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0732(5)
_cell_length_b                   10.7460(6)
_cell_length_c                   11.5578(6)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.1720
_cell_measurement_theta_min      1.8120
_cell_volume                     1005.71(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0223P)^2^+0.5005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4108
_reflns_number_total             4681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2256sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1005.70(10)
_cod_database_code               2243555
_shelx_hkl_checksum              89215
_shelx_res_checksum              23191
_cod_database_fobs_code 2243555