1,4-Bis(triphenylmethoxy)-2-butyne, Rhombohedral with <i>Z</i>' = 7/6
Benites, Maria del Rosario; Hammer, Robert P.; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 412–415; doi:10.1107/S0108270197016703

data_2007078
_publ_section_title
;
 1,4-Bis(triphenylmethoxy)-2-butyne, Rhombohedral with <i>Z</i>' = 7/6
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              412
_journal_page_last               415
_journal_paper_doi               10.1107/S0108270197016703
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C42 H34 O2'
_chemical_formula_sum            'C42 H34 O2'
_chemical_formula_weight         570.74
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            21
_cell_length_a                   36.120(2)
_cell_length_b                   36.120(2)
_cell_length_c                   14.7870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      38
_cell_measurement_theta_min      22
_cell_volume                     16707.3(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'Process in MolEN (Fair, 1990)'
_computing_publication_material  'BTABLE PTABLE CIF IN  in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8031
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6342
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.06
_refine_ls_extinction_coef       5.4E-7(2)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.206
_refine_ls_hydrogen_treatment    'H atoms calculated'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          5705
_reflns_number_total             7651
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fg1398.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 54 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        16707(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007078