A Polymorph of Bis(2-pyridylmethyl)amine Iron(III) Chloride
K. R. Justin Thomas; Marappan Velusamy; Mallayan Palaniandavar; Acta Crystallographica Section C 54 (1998) 741–743; doi:10.1107/S0108270197016624

data_2007397
_publ_section_title
;
 A Polymorph of Bis(2-pyridylmethyl)amine Iron(III) Chloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              741
_journal_page_last               743
_journal_paper_doi               10.1107/S0108270197016624
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C12 H13 Cl3 Fe N3'
_chemical_formula_iupac          '[Fe Cl3 (C12 H13 N3)]'
_chemical_formula_moiety         'C12 H13 Cl3 Fe N3'
_chemical_formula_sum            'C12 H13 Cl3 Fe N3'
_chemical_formula_weight         361.45
_chemical_name_systematic
;
 (Bis(pyridine-2-ylmethyl)amine)iron(III)chloride
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.575(5)
_cell_length_b                   8.455(5)
_cell_length_c                   22.745(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      12.5
_cell_volume                     2995(2)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      1.611
_exptl_crystal_density_method    'flotation in CCl~4~/CH~2~Br~2~'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1464
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_refine_ls_shift/esd_mean        0.000
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_refine_ls_weighting_details
'w =1/[\s^2^(Fo^2^)+(0.0473P)^2^+3.3599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1475
_refine_ls_wR_factor_obs         .0863
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_cod_data_source_file            vj1072.cif
_cod_data_source_block           justin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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:

'_refine_ls_weighting_scheme' value 'calc w
=1/[\s^2^(Fo^2^)+(0.0473P)^2^+3.3599P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w
=1/[\s^2^(Fo^2^)+(0.0473P)^2^+3.3599P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2995.(2)
_cod_database_code               2007397
_cod_database_fobs_code          2007397