A second monoclinic polymorph of {2,6-bis[(2,4,5-trifluorophenyl)iminomethyl]pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridonickel(II)
Baldovino-Pantaleón, Oscar; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 68 (2012) m134–; doi:10.1107/S1600536811055577

data_2233435
_publ_section_title
;
 A second monoclinic polymorph of
 {2,6-bis[(2,4,5-trifluorophenyl)iminomethyl]pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridonickel(II)
;
_journal_coeditor_code           FJ2491
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_paper_doi               10.1107/S1600536811055577
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni Cl2 (C19 H9 F6 N3)]'
_chemical_formula_moiety         'C19 H9 Cl2 F6 N3 Ni'
_chemical_formula_sum            'C19 H9 Cl2 F6 N3 Ni'
_chemical_formula_weight         522.90
_chemical_name_systematic
;
{2,6-Bis[(2,4,5-trifluorophenyl)iminomethyl]pyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dichloridonickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.421(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0947(13)
_cell_length_b                   8.8967(6)
_cell_length_c                   12.1638(9)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.56
_cell_volume                     1919.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7821
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1482
_reflns_number_total             1751
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2491.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233435
_cod_database_fobs_code          2233435