Co-crystallized <i>cis</i> and <i>trans</i> isomers of dichlorobis(2-picolylamine)iron(II)
Karl W. Törnroos; Dmitry Chernyshov; Marc Hostettler; Hans-Beat Bürgi; Acta Crystallographica Section C 61 (2005) m450–m452; doi:10.1107/S0108270105028167

data_2015173
_publ_section_title
;
 Co-crystallized <i>cis</i> and <i>trans</i> isomers of
 dichlorobis(2-picolylamine)iron(II)
;
_journal_coeditor_code           LN1183
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m450
_journal_page_last               m452
_journal_paper_doi               10.1107/S0108270105028167
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe Cl2 (C6 H8 N2)2]'
_chemical_formula_moiety         'C12 H16 Cl2 Fe N4'
_chemical_formula_sum            'C12 H16 Cl2 Fe N4'
_chemical_formula_weight         343.04
_chemical_name_common            dichlorobis(2-picolylamine)iron(II)
_chemical_name_systematic
;
cis/trans-dichlorobis(2-picolylamine)iron(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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.626(2)
_cell_length_b                   6.6818(5)
_cell_length_c                   16.8821(13)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      2.553
_cell_volume                     2863.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14985
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0302P)^2^+2.1803P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2676
_reflns_number_total             3276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1183.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015173
_cod_database_fobs_code          2015173