Crystal structure and photoluminescence properties of a new monomeric copper(II) complex: bis(3-{[(3-hydroxypropyl)imino]methyl}-4-nitrophenolato-κ<sup>3</sup>O,N,O')copper(II).
Kocak, Cagdas; Oylumluoglu, Gorkem; Donmez, Adem; Coban, M. Burak; Erkarslan, Ugur; Aygun, Muhittin; Kara, Hulya; Acta crystallographica. Section C, Structural chemistry 73 (2017) 414–419; doi:10.1107/S2053229617005976

data_2311883
_publ_section_title
;
 Crystal structure and photoluminescence properties of a new monomeric
 copper(II) complex:
 bis(3-{[(3-hydroxypropyl)imino]methyl}-4-nitrophenolato-\k<sup>3</sup>O,N,O')copper(II).
;
_journal_coeditor_code           LF3053
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              414
_journal_page_last               419
_journal_paper_doi               10.1107/S2053229617005976
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C10 H11 N2 O4)2]'
_chemical_formula_moiety         'C20 H22 Cu N4 O8'
_chemical_formula_sum            'C20 H22 Cu N4 O8'
_chemical_formula_weight         509.95
_chemical_name_systematic
Bis(3-{[(3-hydroxypropyl)imino]methyl}-4-nitrophenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.272(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5788(11)
_cell_length_b                   6.2806(5)
_cell_length_c                   15.8478(19)
_cell_measurement_reflns_used    812
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.9170
_cell_measurement_theta_min      3.7170
_cell_volume                     1015.76(19)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 8.0667
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         3.507
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015) based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.436
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                1303
_reflns_number_total             1908
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311883