<i>trans</i>-<i>transoid</i>-<i>trans</i>-<i>transoid</i>-<i>trans</i>-Tetracyclo[16.4.0.0^2,9^.0^10,17^]docosa-5,13-diene
Spek, Anthony L.; Timmermans, Petrus J. J. A.; Mackor, Adri; Acta Crystallographica Section C 50 (1994) 744–746; doi:10.1107/S010827019301203X

data_2009664
_publ_section_title
<i>trans</i>-<i>transoid</i>-<i>trans</i>-<i>transoid</i>-<i>trans</i>-Tetracyclo[16.4.0.0^2,9^.0^10,17^]docosa-5,13-diene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              744
_journal_page_last               746
_journal_paper_doi               10.1107/S010827019301203X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C22 H34'
_chemical_formula_sum            'C22 H34'
_chemical_formula_weight         298.51
_chemical_melting_point          371.5
_chemical_name_systematic
;
trans-transoid-trans-transoid-trans-
tetracyclo[16.4.0.0^2,9^.0^10,17^]docosa-5,13-diene
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.742(2)
_cell_length_b                   9.0780(10)
_cell_length_c                   15.162(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1776.4(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4 software'
_computing_data_reduction        'HELENA (Spek, 1990a)'
_computing_molecular_graphics    'PLATON (Spek, 1990b)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_sigmaI/netI    0.05
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14373
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.42
_exptl_absorpt_correction_T_max  1.22
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       'plate shaped'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   0.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3260
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.2
_refine_ls_shift/esd_mean        0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3260
_reflns_number_total             3371
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            ab1112.cif
_cod_data_source_block           C22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_database_code               2009664