Formation of Di-tert-butylurea from a Mononuclear Iron Tris(isocyanide) Complex
Gowda, Anitha S.; Baur, Andreas; Scaggs, Carl A.; Petersen, Jeffrey L.; Hoover, Jessica M.; Organometallics  (2016) –; doi:10.1021/acs.organomet.6b00687

data_4086759
_publ_section_title
;
 Formation of Di-tert-butylurea from a Mononuclear Iron Tris(isocyanide)
 Complex
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00687
_journal_year                    2016
_chemical_formula_sum            'C48 H59 B Cl2 F3 Fe N9 O4 S4'
_chemical_formula_weight         1148.84
_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   geom
_cell_angle_alpha                90.0410(13)
_cell_angle_beta                 94.5144(14)
_cell_angle_gamma                115.2531(12)
_cell_formula_units_Z            2
_cell_length_a                   12.8320(6)
_cell_length_b                   14.2976(6)
_cell_length_c                   16.8528(8)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.0754
_cell_measurement_theta_min      2.9403
_cell_volume                     2785.7(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed-chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54988
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.346
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+3.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                10756
_reflns_number_total             12772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00687_si_002.cif
_cod_data_source_block           compound_3
_cod_database_code               4086759
_shelx_res_checksum              75830
_shelx_hkl_checksum              6180
_shelx_fab_checksum              66145