Bent and Stretched but Not Yet to the Breaking Point: C8-C16 sp Carbon Chains That Span Two Platinum Atoms and the First Structurally Characterized 1,3,5,7,9,11,13,15-Octayne
Wolfgang Mohr; Jürgen Stahl; Frank Hampel; J. A. Gladysz; Inorganic Chemistry 40 (2001) 3263–3264; doi:10.1021/ic010309z

data_4319959
_publ_section_title
;
 Bent and Stretched but Not Yet to the Breaking Point: C8-C16 sp Carbon
 Chains That Span Two Platinum Atoms and the First Structurally
 Characterized 1,3,5,7,9,11,13,15-Octayne
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3263
_journal_page_last               3264
_journal_paper_doi               10.1021/ic010309z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C111 H92 F10 P4 Pt2'
_chemical_formula_weight         2129.91
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.389(4)
_cell_length_b                   12.114(2)
_cell_length_c                   21.103(4)
_cell_measurement_reflns_used    19183
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     4948.1(18)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19183
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.6656
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+4.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                8226
_reflns_number_total             11299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010309z_1.cif
_cod_data_source_block           js03_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4948.1(16)
_cod_database_code               4319959