15,16-Bis(dispiro[2.0.2.1]hept-7-ylidene)hexaspiro[2.0.2.0.0.0.2.0.2.0.2.0]hexadecane, C~30~H~32~
Yufit, D. S.; Struchkov, Yu. T.; Kozhushkov, S. I.; De Meijere, A.; Acta Crystallographica Section C 49 (1993) 1517–1519; doi:10.1107/S0108270193000472

data_2001464
_publ_contact_author
;
Dr. Dmitrii S. Yufit
Institute of Organoelement Compounds
28 Vavilov St.,
Moscow 117813
Russia
;
_publ_section_title
;15,16-Bis(dispiro[2.0.2.1]hept-7-ylidene)hexaspiro[2.0.2.0.0.0.2.0.2.0.2.0]hexadecane,
 C~30~H~32~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1517
_journal_page_last               1519
_journal_paper_doi               10.1107/S0108270193000472
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H32'
_chemical_formula_sum            'C30 H32'
_chemical_formula_weight         392.56
_chemical_name_systematic
;
15,16-Bis(dispiro[2.0.2.1]hept-7-ylidene)hexaspiro[2.0.2.0.0.0.
2.0.2.0.2.0]hexadecane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.63(3)
_cell_angle_beta                 106.08(3)
_cell_angle_gamma                115.82(2)
_cell_formula_units_Z            2
_cell_length_a                   10.344(3)
_cell_length_b                   11.270(3)
_cell_length_c                   12.361(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     1146.5(8)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1989)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3918
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   0.954
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     399
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      0.954
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+1.3986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1435
_refine_ls_wR_factor_obs         0.1142
_reflns_number_observed          3087
_reflns_number_total             3672
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1043.cif
_cod_data_source_block           dak1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+1.3986P] 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^)+(0.0490P)^2^+1.3986P] 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        1146.5(6)
_cod_database_code               2001464