A 5,18:9,14-Di-<i>o</i>-benzeno-6,17:7,16:8,15-trimethanobenzo[1'',2'':3,4;4'',5'':3',4']dicyclobuta[1,2-<i>b</i>:1',2'-<i>b</i>']dianthracene Derivative
Parvez, M.; Acta Crystallographica Section C 52 (1996) 444–447; doi:10.1107/S0108270195009607

data_2004481
_publ_section_title
;A
 5,18:9,14-Di-<i>o</i>-benzeno-6,17:7,16:8,15-trimethanobenzo[1'',2'':3,4;4'',5'':3',4']dicyclobuta[1,2-<i>b</i>:1',2'-<i>b</i>']dianthracene
 Derivative
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              444
_journal_page_last               447
_journal_paper_doi               10.1107/S0108270195009607
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C63 H55 Cl3 O4 S1 , 0.5H2 O'
_chemical_formula_sum            'C63 H56 Cl3 O4.5 S'
_chemical_formula_weight         1023.55
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'Cromer & Mann (1968) and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.
_cell_angle_beta                 123.58(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   28.103(4)
_cell_length_b                   18.370(3)
_cell_length_c                   23.755(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     10217(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7706
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stewart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     'blocks, 415 & 382'
_refine_ls_number_reflns         3176
_refine_ls_R_factor_obs          0.098
_refine_ls_shift/esd_max         <0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^F + 0.014F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.112
_reflns_number_observed          3176
_reflns_number_total             5697
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1035.cif
_cod_data_source_block           br1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^F + 0.014F^2^' 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^F +
0.014F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10217(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C63 H56 Cl3 O4.5 S1'
_cod_database_code               2004481