Two Mesogenic Nitrobenzoxazoles
Centore, R.; Ciajolo, M. R.; Tuzi, A.; Acta Crystallographica Section C 52 (1996) 1499–1503; doi:10.1107/S0108270195014314

data_2004991
_publ_section_title
;
 Two Mesogenic Nitrobenzoxazoles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1499
_journal_page_last               1503
_journal_paper_doi               10.1107/S0108270195014314
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H26 N2 O8'
_chemical_formula_sum            'C29 H26 N2 O8'
_chemical_formula_weight         530.54
_chemical_melting_point          407
_chemical_name_systematic
;
2-(4-nitrophenyl)-6[4-(6-acrylyloxy-hexyloxy)-benzoyloxy]benzoxazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                106.16(2)
_cell_angle_beta                 102.98(2)
_cell_angle_gamma                75.31(2)
_cell_formula_units_Z            2
_cell_length_a                   8.744(2)
_cell_length_b                   11.087(2)
_cell_length_c                   14.511(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      15.02
_cell_volume                     1288.9(5)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'ORTEP (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  SDP
_computing_structure_solution    'RANTAN in 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_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5292
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .036
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       1.3E-6(4)
_refine_ls_extinction_method     'Stout & Jensen (1989)'
_refine_ls_goodness_of_fit_obs   1.758
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         3362
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_obs          0.049
_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^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3362
_reflns_number_total             5292
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ha1148.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~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^) +
(0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004991