Synthesis and structure of the new complex Et~3~NH[Fe(tben)]
Vencato, Ivo; Neves, Ademir; Vincent, Beverly R.; Erasmus-Buhr, Claudia; Haase, Wolfgang; Acta Crystallographica Section C 50 (1994) 386–388; doi:10.1107/S0108270193009758

data_2009568
_publ_section_title
;
 Synthesis and structure of the new complex Et~3~NH[Fe(tben)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               388
_journal_paper_doi               10.1107/S0108270193009758
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C36 H44 Fe1 N3 O4'
_chemical_formula_sum            'C36 H44 Fe N3 O4'
_chemical_formula_weight         638.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.053(3)
_cell_length_b                   10.781(5)
_cell_length_c                   21.406(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      9.45
_cell_measurement_theta_min      4.75
_cell_volume                     3162.0(18)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_measurement_device       'Rigaku AFC-7R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6135
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'standards decreased by 3.5'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
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_exptl_crystal_colour            burgundy
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_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       1.149E-7(1)
_refine_ls_extinction_method
'empirical (TEXSAN; Molecular Structure Corporation, 1985, 1992)'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         2625
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2625
_reflns_number_total             5885
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1080.cif
_cod_data_source_block           comp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^)]' 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^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3161.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H44 Fe1 N3 O4'
_cod_database_code               2009568