A 1-Norbornene Adduct of a Transition Metal and an Electrochemical Study of the Bridgehead Olefin Complex
Jones, Gavin D.; Vicic, David A.; Organometallics 24 (2005) 3821–; doi:10.1021/om0503388

data_4075950
_publ_section_title
;
 A 1-Norbornene Adduct of a Transition Metal and an Electrochemical Study
 of the Bridgehead Olefin Complex
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3821
_journal_paper_doi               10.1021/om0503388
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C48 H88 Ni P2'
_chemical_formula_weight         785.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
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_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                 115.389(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.669(19)
_cell_length_b                   15.984(12)
_cell_length_c                   18.49(3)
_cell_measurement_reflns_used    168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.9698
_cell_measurement_theta_min      1.8037
_cell_volume                     4718(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11174
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+6.2048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8699
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0503388si20050429_040129.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        4717(9)
_cod_original_sg_symbol_H-M      'P1 21/a 1'
_cod_database_code               4075950