Monomeric Bis(η2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides, and Arenethiolates
Maurits D. Janssen; Mathias Herres; Laszló Zsolnai; Anthony L. Spek; David M. Grove; Heinrich Lang; Gerard van Koten; Inorganic Chemistry 35 (1996) 2476–2483; doi:10.1021/ic950710j

data_4323801
_publ_section_title
;
 Monomeric Bis(\h2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides,
 and Arenethiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2476
_journal_page_last               2483
_journal_paper_doi               10.1021/ic950710j
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C35 H56 Cu N S Si4 Ti'
_chemical_formula_weight         746.67
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                65.17(4)
_cell_angle_beta                 78.91(3)
_cell_angle_gamma                84.78(3)
_cell_formula_units_Z            2
_cell_length_a                   11.277(3)
_cell_length_b                   12.991(6)
_cell_length_c                   15.390(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2007.9(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1621
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6272
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.923
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             792
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.015
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.015
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_obs          0.0792
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2698
_refine_ls_wR_factor_obs         0.2091
_reflns_number_observed          4131
_reflns_number_total             6022
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950710j_3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1911P)^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^)+( 0.1911P)^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        2007.8(13)
_cod_database_code               4323801