Dichloro(dimethylformamide)[2-hydroxy-5-nitro-<i>N</i>-(8-quinolyl)salicylaldiminato]iron(III)
Xie, Jing-Li; Tong, Wen-Jun; Zou, Yang; Ren, Xiao-Ming; Li, Yi-Zhi; Meng, Qing-Jin; Acta Crystallographica Section E 58 (2002) m334–m336; doi:10.1107/S1600536802010073

data_2201543
_publ_section_title
Dichloro(dimethylformamide)[2-hydroxy-5-nitro-<i>N</i>-(8-quinolyl)salicylaldiminato]iron(III)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m334
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536802010073
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe Cl2 (C16 H10 N3 O3) (C3 H7 N O)]'
_chemical_formula_moiety         'C19 H17 Cl2 Fe N4 O4'
_chemical_formula_sum            'C19 H17 Cl2 Fe N4 O4'
_chemical_formula_weight         492.12
_chemical_name_systematic
;
Dichloro(dimethylformamide)[2-hydroxy-5-nitro-N-(8-
quinolyl)salicylaldiminato]iron(III)
;
_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
_cell_angle_alpha                81.831(4)
_cell_angle_beta                 87.033(4)
_cell_angle_gamma                80.405(4)
_cell_formula_units_Z            2
_cell_length_a                   9.205(2)
_cell_length_b                   10.372(2)
_cell_length_c                   10.989(2)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.265
_cell_measurement_theta_min      5.095
_cell_volume                     1023.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6454
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Sheldrick, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0902
_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^)+(0.1404P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                2740
_reflns_number_total             4582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6137.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2201543
_cod_database_fobs_code          2201543