Crystal structure of methyl <i>N</i>-ferrocenylcarbamate
Rodríguez, Alan J.; Quirke, J. Martin. E.; Diouf, Aida O.; Acta Crystallographica Section E 71 (2015) m30–; doi:10.1107/S2056989015000043

data_2240391
_publ_section_title
;
 Crystal structure of methyl <i>N</i>-ferrocenylcarbamate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m30
_journal_paper_doi               10.1107/S2056989015000043
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H8 N O2)]'
_chemical_formula_moiety
;
C12 H13 Fe N O2
;
_chemical_formula_sum            'C12 H13 Fe N O2'
_chemical_formula_weight         259.08
_chemical_name_systematic        'Methyl <i>N</i>-ferrocenylcarbamate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                76.156(13)
_cell_angle_beta                 73.960(13)
_cell_angle_gamma                89.059(14)
_cell_formula_units_Z            4
_cell_length_a                   10.1224(5)
_cell_length_b                   10.7849(5)
_cell_length_c                   11.0445(5)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.8306
_cell_measurement_theta_min      2.9061
_cell_volume                     1123.52(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/6 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT-2014</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'lusterous yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.5563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                4560
_reflns_number_total             5586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2017sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1123.52(9)
_cod_database_code               2240391
_cod_database_fobs_code          2240391
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.828
_shelx_hkl_checksum              76855
_shelx_res_checksum              10314
_shelxl_version_number           2014/6