Structure and reactivity studies of the first tungsten cyanoalkylidene complexElectronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/cc/b2/b202110b/
Cameron, Thomas M.; Gamble, A. Scott; Abboud, Khalil A.; Boncella, James M.; Chemical Communications  (2002) 1148–; doi:10.1039/b202110b

data_7114229
_publ_section_title
;
 Structure and reactivity studies of the first tungsten cyanoalkylidene
 complexElectronic supplementary information (ESI) available: experimental
 details. See http://www.rsc.org/suppdata/cc/b2/b202110b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1148
_journal_paper_doi               10.1039/b202110b
_journal_year                    2002
_chemical_formula_sum            'C88 H96 F48 N8 O8 W4'
_chemical_formula_weight         3041.13
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.982(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.517(9)
_cell_length_b                   12.674(4)
_cell_length_c                   29.558(9)
_cell_measurement_temperature    173(2)
_cell_volume                     11056(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38541
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.5969
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12627
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+115.8105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                10462
_reflns_number_total             12627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202110b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114229