Dichloro[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)benzene-1,4-diamine]iron(II)
Batten, Stuart R.; McKenzie, Christine J.; Preuss Nielsen, Lars; Acta Crystallographica Section C 57 (2001) 156–157; doi:10.1107/S010827010001684X

data_2011771
_publ_section_title
Dichloro[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)benzene-1,4-diamine]iron(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              156
_journal_page_last               157
_journal_paper_doi               10.1107/S010827010001684X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[FeCl2 (C30 H28 N6 )] '
_chemical_formula_moiety         'C30 H28 Cl2 Fe N6 '
_chemical_formula_sum            'C30 H28 Cl2 Fe N6'
_chemical_formula_weight         599.33
_chemical_name_common
;
 Dichloro[N,N,N',N'-tetrakis(2-pyridylmethyl)benzene-1,4-diamine]iron(II)
;
_chemical_name_systematic
;
 Dichloro[N,N,N',N'-tetrakis(2-pyridylmethyl)benzene-1,4-diamine]iron(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.270(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4470(6)
_cell_length_b                   12.9100(12)
_cell_length_c                   12.9850(13)
_cell_measurement_reflns_used    11554
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.16
_cell_volume                     1366.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1101
_diffrn_reflns_av_sigmaI/netI    .1482
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        'less than 1'
_exptl_absorpt_coefficient_mu    .780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          .125
_exptl_crystal_size_mid          .125
_exptl_crystal_size_min          .075
_refine_diff_density_max         1.025
_refine_diff_density_min         -.662
_refine_ls_abs_structure_details 'Flack (1983), 1813 Friedel pairs'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          .1323
_refine_ls_R_factor_gt           .0796
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1558
_reflns_number_gt                3608
_reflns_number_total             5292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1490.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011771