Ammonium bis{3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-2-naphtholato}ferrate(III) methanol solvate
Mizuguchi, Jin; Sato, Yohei; Uta, Kazuya; Acta Crystallographica Section E 63 (2007) m1327–m1328; doi:10.1107/S160053680701656X

data_2213531
_publ_section_title
;Ammonium
 bis{3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-2-naphtholato}ferrate(III)
 methanol solvate
;
_journal_coeditor_code           SA2046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1327
_journal_page_last               m1328
_journal_paper_doi               10.1107/S160053680701656X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(N H4) [Fe (C23 H24 Cl1 N3 O3)2], C H4 O'
_chemical_formula_moiety         'H4 N +, C46 H48 Cl2 Fe N6 O6 -, C H4 O'
_chemical_formula_sum            'C47 H56 Cl2 Fe N7 O7'
_chemical_formula_weight         937.58
_chemical_name_systematic
;
Ammonium bis{3-anilinocarbonyl-1-[(5-chloro-2-oxidophenyl)diazenyl]-
2-naphtholato}ferrate(III) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.2240(11)
_cell_angle_beta                 102.8270(12)
_cell_angle_gamma                94.0860(12)
_cell_formula_units_Z            2
_cell_length_a                   10.1107(4)
_cell_length_b                   14.1645(6)
_cell_length_c                   15.3877(7)
_cell_measurement_reflns_used    32362
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     2074.39(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006 or 2005??)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32362
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             966.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9404
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6242
_reflns_number_total             9404
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sa2046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_flags' value 'd' changed to 'D' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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

The following automatic conversions were performed:

'_atom_site_refinement_flags' value 'd' changed to 'D' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213531
_cod_database_fobs_code          2213531