Syntheses of highly unsaturated isocyanides via organometallic pathways.
Mujkic, Monika; Lentz, Dieter; Dalton transactions (Cambridge, England : 2003) 41 (2012) 839–849; doi:10.1039/c1dt11382h

data_7017735
_publ_section_title
;
 Syntheses of highly unsaturated isocyanides via organometallic pathways.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              839
_journal_page_last               849
_journal_paper_doi               10.1039/c1dt11382h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C24 Co2 Cr2 F4 N2 O16'
_chemical_formula_weight         870.12
_chemical_name_systematic
;
mue2-eta2-eta2[(mue-eta1-eta1-Z,Z-2,3,5,6-tetrafluoro1,6-diisocyano-
hexa-1,5-dien-3-in)-bis(pentacarbonylchromium)]dicobalt
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.4920(10)
_cell_angle_beta                 93.9400(10)
_cell_angle_gamma                103.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0587(6)
_cell_length_b                   12.0685(7)
_cell_length_c                   13.6716(8)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.4
_cell_volume                     1518.29(16)
_computing_cell_refinement       'SAINT (BRUKER-AXS)'
_computing_data_collection       'SMART (BRUKER-AXS)'
_computing_data_reduction        'SAINT (BRUKER-AXS)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'BRUKER-AXS, CCD SMART 1000'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21046
_diffrn_reflns_theta_full        33.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                8946
_reflns_number_total             10576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11382h.txt
_cod_data_source_block           2crco
_cod_original_cell_volume        1518.29(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017735