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_4323800
_publ_section_title
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 Monomeric Bis(\h2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides,
 and Arenethiolates
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_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            'C30 H47 Ag F3 O3 S Si4 Ti'
_chemical_formula_weight         812.87
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.384(3)
_cell_length_b                   24.548(12)
_cell_length_c                   13.506(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3873(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4782
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.931
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.086
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+5.2687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_obs         0.0911
_reflns_number_observed          3578
_reflns_number_total             4530
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950710j_2.cif
_cod_data_source_block           hisi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoklin' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+5.2687P] 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^)+(0.0521P)^2^+5.2687P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3873.1(23)
_cod_database_code               4323800