Bis(methylidene) Complex of Tantalum Supported by a PNP Ligand
Gerber, Laura C. H.; Watson, Lori A.; Parkin, Sean; Weng, Wei; Foxman, Bruce M.; Ozerov, Oleg V.; Organometallics 26 (2007) 4866–; doi:10.1021/om700715s

data_4073896
_publ_section_title
;
 Bis(methylidene) Complex of Tantalum Supported by a PNP Ligand
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4866
_journal_paper_doi               10.1021/om700715s
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C35 H47 F5.50 N1 P2 Ta1'
_chemical_formula_sum            'C35 H47 F5.5 N P2 Ta'
_chemical_formula_weight         829.65
_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
_audit_creation_date             06-08-08
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 109.1300(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0229(7)
_cell_length_b                   17.3001(8)
_cell_length_c                   16.3817(9)
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     3486.9(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'KappaCCD ApexII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17146
_diffrn_reflns_theta_full        25.238
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_min         1.655
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.003132
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0662
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0662
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5866
_reflns_number_total             8116
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.22291(7)
_oxford_structure_analysis_title 'oz074 in P2(1)/c'
_cod_data_source_file            om700715s-file002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C35 H47 F5.50 N1 P2 Ta1'
_cod_database_code               4073896