A second monoclinic polymorph of di-μ-chlorido-bis(chlorido{2-[(4-ethylphenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}copper(II))
Khalaj, Mehdi; Dehghanpour, Saeed; Mahmoudi, Ali; Khalaj, Arash; Lough, Alan J.; Acta Crystallographica Section E 68 (2012) m920–m921; doi:10.1107/S1600536812026347

data_2235406
_publ_section_title
;
 A second monoclinic polymorph of
 di-\m-chlorido-bis(chlorido{2-[(4-ethylphenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}copper(II))
;
_journal_coeditor_code           FB2253
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m920
_journal_page_last               m921
_journal_paper_doi               10.1107/S1600536812026347
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Cl4 (C14 H14 N2)2]'
_chemical_formula_moiety         'C28 H28 Cl4 Cu2 N4'
_chemical_formula_sum            'C28 H28 Cl4 Cu2 N4'
_chemical_formula_weight         689.42
_chemical_name_systematic
;
di-\m-chlorido-bis(chlorido{2-[(4-ethylphenyl)iminomethyl]pyridine-
\k^2^<i>N</i>,<i>N'</i>}copper(II))
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.924(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8480(4)
_cell_length_b                   13.7160(6)
_cell_length_c                   14.4601(7)
_cell_measurement_reflns_used    4440
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1422.80(12)
_computing_cell_refinement       '<i>DENZO-SMN</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 2002)'
_computing_data_reduction        '<i>DENZO-SMN</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7862
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SORTAV</i>; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.695
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2399
_reflns_number_total             3249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2253.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235406
_cod_database_fobs_code          2235406