Ferrocene compounds. XXX. Methyl 1'-acetamidoferrocene-1-carboxylate
Pavlović, Gordana; Barišić, Lidija; Rapić, Vladimir; Leban, Ivan; Acta Crystallographica Section E 58 (2002) m13–m15; doi:10.1107/S1600536801020451

data_2200980
_publ_section_title
;
 Ferrocene compounds. XXX. Methyl 1'-acetamidoferrocene-1-carboxylate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m13
_journal_page_last               m15
_journal_paper_doi               10.1107/S1600536801020451
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C7 H8 N O) (C7 H7 O2)]'
_chemical_formula_moiety         'C14 H15 Fe N O3'
_chemical_formula_sum            'C14 H15 Fe N O3'
_chemical_formula_weight         301.12
_chemical_name_common            'Methyl 1'-acetamidoferrocene-1-carboxylate'
_chemical_name_systematic
;
 Methyl 1'-acetamidoferrocene-1-carboxylate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_formula_units_Z            2
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      1
_cell_volume                     623.386(19)
_computing_cell_refinement
;
DENZO and COLLECT (Otwinowski & Minor, 1997)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .976
_diffrn_measured_fraction_theta_max .976
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    1.212
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_exptl_crystal_colour            orange
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_exptl_crystal_density_method    'not measured'
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'w = 1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.2165P] where P = (Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6071.cif
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_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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        623.39(2)
_cod_database_code               2200980
_cod_database_fobs_code          2200980