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_2312052
_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          '[Cu Cl (C12 H8 N2)2] Cl, 4H2 O'
_chemical_formula_moiety         'C24 H16 Cl Cu N4 +, Cl -, 4(H2 O)'
_chemical_formula_sum            'C24 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         566.91
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline)copper(II) chloride tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1874(7)
_cell_length_b                   30.2708(9)
_cell_length_c                   7.2839(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.69
_cell_volume                     5071.9(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
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APEX4 v2021.4-0 (Bruker, 2021)
;
_computing_data_reduction
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SAINT V8.40B (Bruker, 2016)
;
_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)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\q and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            67930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.490
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.95
_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 greenish green'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0642P)^2^+16.2399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                5840
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2019sup1.cif
_cod_data_source_block           4
_cod_database_code               2312052
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              2063
_shelx_res_checksum              33269
_cod_database_fobs_code 2312052