Disentangling steric and electronic factors in monomeric bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-κ^2^<i>N</i>,<i>O</i>)copper(II)
Zabierowski, Piotr; Szklarzewicz, Janusz; Nitek, Wojciech; Acta Crystallographica Section C 70 (2014) 659–661; doi:10.1107/S2053229614012273

data_2019579
_publ_section_title
;
 Disentangling steric and electronic factors in monomeric
 bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-\k^2^<i>N</i>,<i>O</i>)copper(II)
;
_journal_coeditor_code           FM3019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               661
_journal_paper_doi               10.1107/S2053229614012273
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C9 H8 Br1 Cl1 N1 O2)2]'
_chemical_formula_moiety         'C18 H16 Br2 Cl2 Cu N2 O4'
_chemical_formula_sum            'C18 H16 Br2 Cl2 Cu N2 O4'
_chemical_formula_weight         618.59
_chemical_name_systematic
Bis(2-bromo-4-chloro-6-{[(2-hydroxyethyl)imino]methyl}phenolato-\k^2^<i>N</i>,<i>O</i>)copper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.977(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1298(6)
_cell_length_b                   4.65020(10)
_cell_length_c                   16.957(2)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.677
_cell_measurement_theta_min      4.211
_cell_volume                     1035.18(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12608
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         71.101
_diffrn_reflns_theta_min         4.224
_exptl_absorpt_coefficient_mu    8.644
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.26583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.3308P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                1774
_reflns_number_total             1998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fm3019sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019579.cif.'
_cod_original_cell_volume        1035.20(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019579
_cod_database_fobs_code          2019579
_shelx_res_checksum              4283