Isopropyl <i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate‒ethyl <i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate (0.6/0.4)
Lataifeh, Anas; Kraatz, Heinz-Bernhard; Jennings, Michael C.; Acta Crystallographica Section E 65 (2009) m401–; doi:10.1107/S1600536809008204

data_2221418
_publ_section_title
;
 Isopropyl <i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate--ethyl
 <i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate (0.6/0.4)
;
_journal_coeditor_code           KJ2117
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m401
_journal_paper_doi               10.1107/S1600536809008204
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe (C7 H7 O2) (C9 H12 N O2)]0.6 [Fe (C7 H7 O2) (C8 H10 N O2)]0.4'
_chemical_formula_moiety         '0.6(C16 H19 Fe N O4), 0.4(C15 H17 Fe N O4)'
_chemical_formula_sum            'C15.6 H18.2 Fe N O4'
_chemical_formula_weight         339.56
_chemical_name_systematic
;
Isopropyl <i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate--ethyl
<i>N</i>-[1'-(methoxycarbonyl)ferrocenyl]carbamate (0.6/0.4)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7494(19)
_cell_length_b                   15.624(3)
_cell_length_c                   9.860(2)
_cell_measurement_reflns_used    13419
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     1475.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14609
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
from symmetry-related measurements (SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             707
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     391
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.0113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2817
_reflns_number_total             3377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15.60 H18.20 Fe N O4'
_cod_database_code               2221418
_cod_database_fobs_code          2221418