Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers
Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.; Chemical Science 1 (2010) 461–; doi:10.1039/c0sc00240b

data_1515805
_publ_section_title
;
 Substituent effects in ditetrel alkyne analogues: multiple vs. single
 bonded isomers
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              461
_journal_paper_doi               10.1039/c0sc00240b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C62 H78 Cl2 O2 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C76 H94 Cl2 O2 Sn2'
_chemical_formula_weight         1347.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.035(4)
_cell_length_b                   10.8053(17)
_cell_length_c                   27.610(4)
_cell_measurement_reflns_used    8564
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.96
_cell_volume                     6791.2(19)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'Apex2 (2.0-2) (Bruker, 2006)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29098
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   'Empirical, (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2006/1 (Sheldrick, 2006)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Oval_Plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         29134
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+27.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                24901
_reflns_number_total             29134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00240b.txt
_cod_data_source_block           jf1450ffmis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515805