Crystal structures of di-μ-chlorido-bis-({(<i>E</i>)-5-(ethyl-amino)-4-methyl-2-[(pyridin-2-yl)diazen-yl]phen-o-lato}copper(II)) and chlorido-bis-(1,10-phen-anthroline)copper(II) chloride tetra-hydrate.
Meier, Alex; Mian, Mohammad Rasel; Ou, Siyu; Lovell, Scott; Mure, Minae; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 201–206; doi:10.1107/S205698902300138X

data_2312051
_publ_section_title
;
 Crystal structures of
 di-&#x3bc;-chlorido-bis-({(<i>E</i>)-5-(ethyl-amino)-4-methyl-2-[(pyridin-2-yl)diazen-yl]phen-o-lato}copper(II))
 and chlorido-bis-(1,10-phen-anthroline)copper(II) chloride tetra-hydrate.
;
_journal_coeditor_code           ZV2019
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              201
_journal_page_last               206
_journal_paper_doi               10.1107/S205698902300138X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 Cl2 (C14 H15 N4 O1)2]'
_chemical_formula_moiety         'C28 H30 Cl2 Cu2 N8 O2'
_chemical_formula_sum            'C28 H30 Cl2 Cu2 N8 O2'
_chemical_formula_weight         708.58
_chemical_name_systematic
;
Di-\m-chlorido-bis({(<i>E</i>)-5-(ethylamino)-4-methyl-2-[(pyridin-2-\
yl)diazenyl]phenolato}copper(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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                88.6165(17)
_cell_angle_beta                 79.3644(16)
_cell_angle_gamma                73.0017(15)
_cell_formula_units_Z            1
_cell_length_a                   8.6965(3)
_cell_length_b                   8.7974(4)
_cell_length_c                   9.5574(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      37.89
_cell_measurement_theta_min      2.42
_cell_volume                     686.90(5)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX4 v2021.4-0 (Bruker, 2021)
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_computing_data_reduction
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SAINT V8.40B (Bruker, 2016)
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_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            120912
_diffrn_reflns_theta_full        37.500
_diffrn_reflns_theta_max         37.783
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0360P)^2^+0.8401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6202
_reflns_number_total             7366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2019sup1.cif
_cod_data_source_block           3
_cod_database_code               2312051
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              21004
_shelx_res_checksum              71844
_cod_database_fobs_code 2312051