Tris[4-(2-pyridylmethyleneamino)phenol]iron(II) bis(perchlorate)
Şerb, Mihaela-Diana; Calmuschi-Cula, Beatrice; Dumitru, Florina; Englert, Ulli; Guran, Cornelia; Acta Crystallographica Section E 64 (2008) m212–m213; doi:10.1107/S1600536807066688

data_2217359
_publ_section_title
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 Tris[4-(2-pyridylmethyleneamino)phenol]iron(II) bis(perchlorate)
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_journal_coeditor_code           WN2231
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m212
_journal_page_last               m213
_journal_paper_doi               10.1107/S1600536807066688
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C12 H10 N2 O)3] (Cl O4)2'
_chemical_formula_moiety         'C36 H30 Fe N6 O3 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C36 H30 Cl2 Fe N6 O11'
_chemical_formula_weight         849.41
_chemical_name_systematic
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Tris[4-(2-pyridylmethyleneamino)phenol]iron(II) bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.089(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.201(3)
_cell_length_b                   9.1222(15)
_cell_length_c                   23.787(4)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     3514.8(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20409
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .60
_refine_diff_density_min         -.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0619
_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^)+(0.034P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4431
_reflns_number_total             7879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2231.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 
;
_cod_original_cell_volume        3514.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217359
_cod_database_fobs_code          2217359