Bis(4-butoxyphenyl) Terephthalate
Centore, Roberto; Tuzi, Angela; Acta Crystallographica Section C 54 (1998) 107–109; doi:10.1107/S0108270197010640

data_2006932
_publ_section_title
;
 Bis(4-butoxyphenyl) Terephthalate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_paper_doi               10.1107/S0108270197010640
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C28 H30 O6'
_chemical_formula_sum            'C28 H30 O6'
_chemical_formula_weight         462.541
_chemical_melting_point          460.4
_chemical_name_systematic
;
bis(4-butoxyphenyl)terephthalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.37(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.019(5)
_cell_length_b                   5.4320(10)
_cell_length_c                   8.055(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      13.8
_cell_volume                     1220.6(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2501
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'refdelf DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.895
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2056
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .068
_reflns_number_observed          2056
_reflns_number_total             2501
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006932