Unprecedented double migratory insertion of phenyl isocyanide into cyclopentadienyl C‒H bonds
Johnson, Andrew L.; Willcocks, Alexander M.; Raithby, Paul R.; Warren, Mark R.; Kingsley, Andrew J.; Odedra, Raj; Dalton Transactions  (2009) 922–924; doi:10.1039/b822337h

data_7000428
_publ_section_title
;
 Unprecedented double migratory insertion of phenyl isocyanide into
 cyclopentadienyl C--H bonds
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              922
_journal_page_last               924
_journal_paper_doi               10.1039/b822337h
_journal_year                    2009
_chemical_formula_moiety         'C12 H10 Cu N'
_chemical_formula_sum            'C12 H10 Cu N'
_chemical_formula_weight         231.75
_chemical_name_common
'Copper(i),(h5-cyclopentadienyl)(phenyl isocyanide)'
_chemical_name_systematic
;
Copper(I),(h5-cyclopentadienyl)(phenyl isocyanide)
;
_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                 98.623(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5690(1)
_cell_length_b                   8.0000(2)
_cell_length_c                   23.7374(7)
_cell_measurement_reflns_used    11952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1045.59(4)
_computing_cell_refinement       'hkl scalepack (otwinowski & minor 1997)'
_computing_data_collection
'collect, nonius program suite version 1.9 (1997)'
_computing_data_reduction
'denzo and scalepack (otwinowski & minor, 1997)'
_computing_molecular_graphics
'ortep3 for windows - l. j. farrugia, j. appl. crystallogr. 1997, 30, 565'
_computing_publication_material  'shelxtl (sheldrick, 1997)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       '6046 images with \f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11429
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sortav (blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1559
_reflns_number_total             2390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822337h.txt
_cod_data_source_block           k08alj22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7000428