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_4086758
_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            'C32 H53 B F3 Fe N9 O4 S4'
_chemical_formula_weight         879.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.6928(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7505(7)
_cell_length_b                   16.7148(7)
_cell_length_c                   19.1088(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4718
_cell_measurement_theta_min      2.8777
_cell_volume                     4462.8(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23200
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.84
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.212
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.693
_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     454
_refine_ls_number_reflns         10163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0648P)^2^+9.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                7699
_reflns_number_total             10163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00687_si_002.cif
_cod_data_source_block           compound_1
_cod_database_code               4086758
_shelx_res_checksum              99921
_shelx_hkl_checksum              98695
_shelx_fab_checksum              23886