(η^5^-Cyclopentadienyl){[3-(2,2-dicyanoethenyl)bicyclo[2.2.1]hepta-2,5-dien-2-yl]ethynyl}(triphenylphosphine)nickel(II)
Gallagher, John F.; Butler, Peter; Manning, A.R.; Acta Crystallographica Section E 64 (2008) m411–m411; doi:10.1107/S1600536808002328

data_2217585
_publ_section_title
(\h^5^-Cyclopentadienyl){[3-(2,2-dicyanoethenyl)bicyclo[2.2.1]hepta-2,5-dien-2-yl]ethynyl}(triphenylphosphine)nickel(II)
_journal_coeditor_code           LH2592
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m411
_journal_page_last               m411
_journal_paper_doi               10.1107/S1600536808002328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C5 H5) (C13 H7 N2) (C18 H15 P)]'
_chemical_formula_moiety         'C36 H27 N2 Ni P'
_chemical_formula_structural     'C36 H27 N2 Ni P'
_chemical_formula_sum            'C36 H27 N2 Ni P'
_chemical_formula_weight         577.28
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl){[3-(2,2-dicyanoethenyl)bicyclo[2.2.1]hepta-2,5-
dien-2-yl]ethynyl}(triphenylphosphine)nickel(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.169(5)
_cell_angle_beta                 78.153(9)
_cell_angle_gamma                78.586(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7972(16)
_cell_length_b                   11.8155(14)
_cell_length_c                   12.1248(14)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      3.6
_cell_volume                     1433.1(3)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'XSCANS (Bruker, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7832
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4533
_reflns_number_total             6787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2592.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2217585
_cod_database_fobs_code          2217585