Crystal structure of (ferrocenylmethyl)dimethylammonium hydrogen oxalate
Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 71 (2015) 947–949; doi:10.1107/S205698901501333X

data_2240934
_publ_section_title
;
 Crystal structure of (ferrocenylmethyl)dimethylammonium hydrogen oxalate
;
_journal_coeditor_code           WM5182
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              947
_journal_page_last               949
_journal_paper_doi               10.1107/S205698901501333X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C5 H5) (C8 H13 N)] (C2 H O4) '
_chemical_formula_moiety         'C13 H18 Fe N +, C2 H O4 -'
_chemical_formula_sum            'C15 H19 Fe N O4'
_chemical_formula_weight         333.16
_chemical_name_systematic
;
(Ferrocenylmethyl)dimethylammonium hydrogen oxalate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2225(3)
_cell_length_b                   14.8991(4)
_cell_length_c                   17.2727(5)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100
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_computing_cell_refinement
;
SAINT (Bruker, 2014)
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_computing_data_collection
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APEX2 (Bruker, 2014)
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SAINT (Bruker, 2014)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
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2008)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
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2010)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
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<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
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_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
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_diffrn_measurement_device       'k-geometry diffractometer'
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_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_R_equivalents  0.0335
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.532
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_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.189
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0239
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.8916P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0620
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_shelx_estimated_absorpt_t_min   0.491
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_cod_database_fobs_code 2240934