Crystal structure of [2-({[2-(dimethylamino-κ<i>N</i>)ethyl]imino-κ<i>N</i>}methyl)phenolato-κ<i>O</i>](1,10-phen-anthroline-κ<sup>2</sup> <i>N</i>,<i>N</i>')copper(II) perchlorate.
Mamindla, Anjaneyulu; Varadhan, Manikandan; Velusamy, Marappan; Ulaganathan, Venkatasubramanian; Rajendiran, Venugopal; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 259–263; doi:10.1107/S2056989023001767

data_2312103
_publ_section_title
;
 Crystal structure of
 [2-({[2-(dimethylamino-&#x3ba;<i>N</i>)ethyl]imino-&#x3ba;<i>N</i>}methyl)phenolato-&#x3ba;<i>O</i>](1,10-phen-anthroline-&#x3ba;<sup>2</sup>
 <i>N</i>,<i>N</i>')copper(II) perchlorate.
;
_journal_coeditor_code           DJ2061
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              259
_journal_page_last               263
_journal_paper_doi               10.1107/S2056989023001767
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C11 H15 N2 O) (C12 H8 N2)] Cl O4'
_chemical_formula_moiety         'C23 H23 Cu N4 O +, Cl O4 -'
_chemical_formula_sum            'C23 H23 Cl Cu N4 O5'
_chemical_formula_weight         534.44
_chemical_name_systematic
;[2-({[2-(Dimethylamino-\k<i>N</i>)ethyl]imino-\k<i>N</i>}methyl)phenolato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
perchlorate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.8598(8)
_cell_length_b                   15.0255(7)
_cell_length_c                   33.920(2)
_cell_measurement_reflns_used    28155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      3.177
_cell_volume                     9102.5(8)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009), enCIFer (Allen et al., 2004),
publCIF (Westrip, 2012), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0640
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28151
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.177
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       needle
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9292
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0401P)^2^+10.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                6329
_reflns_number_total             9292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2061sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        9102.6(9)
_cod_database_code               2312103
_shelx_hkl_checksum              82194
_shelx_res_checksum              78996
_cod_database_fobs_code 2312103