Synthesis, characterisation and some reactions of alkynyl derivatives [Ni(η5-C5H5)(PPh3)CCX]
John F. Gallagher; Peter Butler; Richard D. A. Hudson; Anthony R. Manning; J. Chem. Soc., Dalton Trans.  (2002) 75–82; doi:10.1039/b104442g

data_7010843
_publ_section_title
;
 Synthesis, characterisation and some reactions of alkynyl derivatives
 [Ni(\h5-C5H5)(PPh3)CCX]
;
_journal_issue                   1
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              75
_journal_page_last               82
_journal_paper_doi               10.1039/b104442g
_journal_year                    2002
_chemical_formula_sum            'C32 H21 Co2 Ni O7 P'
_chemical_formula_weight         725.03
_chemical_name_systematic        ' ? '
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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
_cell_angle_beta                 109.150(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.698(3)
_cell_length_b                   16.8087(11)
_cell_length_c                   21.090(3)
_cell_measurement_temperature    294(2)
_cell_volume                     6261.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7152
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.633
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.90
_refine_ls_R_factor_all          0.143
_refine_ls_R_factor_gt           0.047
_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^)+(0.035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                3156
_reflns_number_total             7152
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b104442g.txt
_cod_data_source_block           VIII
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6261.3(14)
_cod_database_code               7010843