[2,6-Bis(6-methylquinolin-2-yl)pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']dichloridoiron(II)
Li, Xiao-Ping; Zhao, Jian-She; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1299–; doi:10.1107/S1600536810037049

data_2228120
_publ_section_title
;
 [2,6-Bis(6-methylquinolin-2-yl)pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']dichloridoiron(II)
;
_journal_coeditor_code           XU5032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1299
_journal_paper_doi               10.1107/S1600536810037049
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe Cl2 (C25 H19 N3)]'
_chemical_formula_moiety         'C25 H19 Cl2 Fe N3'
_chemical_formula_sum            'C25 H19 Cl2 Fe N3'
_chemical_formula_weight         488.18
_chemical_name_systematic
;
[2,6-Bis(6-methylquinolin-2-yl)pyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']dichloridoiron(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.3520(10)
_cell_angle_beta                 95.4810(10)
_cell_angle_gamma                96.1210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6228(7)
_cell_length_b                   10.2558(8)
_cell_length_c                   10.7324(8)
_cell_measurement_reflns_used    4559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     1044.35(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9910
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+1.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3954
_reflns_number_total             4757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5032.cif
_cod_data_source_block           I
_cod_database_code               2228120
_cod_database_fobs_code          2228120