3-(4-Butoxycarbonylphenyloxycarbonyl)-xanthen-9-one
Centore, R.; Ciajolo, M. R.; Tuzi, A.; Kricheldorf, H. R.; Acta Crystallographica Section C 51 (1995) 1211–1213; doi:10.1107/S0108270194012710

data_2003586
_publ_section_title
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 3-(4-Butoxycarbonylphenyloxycarbonyl)-xanthen-9-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1211
_journal_page_last               1213
_journal_paper_doi               10.1107/S0108270194012710
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H20 O6'
_chemical_formula_sum            'C25 H20 O6'
_chemical_formula_weight         416.43
_chemical_melting_point          403
_chemical_name_systematic
;
3-(4-butoxycarbonyl-phenyloxycarbonyl)-Xanthen-9-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'by hand from output files of SDP package'
_cell_angle_alpha                88.00(1)
_cell_angle_beta                 88.08(1)
_cell_angle_gamma                80.02(1)
_cell_formula_units_Z            2
_cell_length_a                   7.590(1)
_cell_length_b                   11.640(1)
_cell_length_c                   11.748(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      13.4
_cell_volume                     1021.2(3)
_computing_cell_refinement       'SDP package (Enraf-Nonius, 1985)'
_computing_data_collection       'SDP package (Enraf-Nonius, 1985)'
_computing_data_reduction        'SDP package (Enraf-Nonius, 1985)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)
;
_computing_structure_refinement  'SDP package (Enraf-Nonius, 1985)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4206
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      1.34(1)
_exptl_crystal_density_method
;
flotation in a carbon tetrachloride-heptane solution
;
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       3.7E-6(4)
_refine_ls_extinction_method     'Stout & Jensen (1989)'
_refine_ls_goodness_of_fit_obs   3.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3780
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.03F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          3780
_reflns_number_total             4206
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1123.cif
_cod_data_source_block           default
_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^) + (0.03F~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^) +
(0.03F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1021(2)
_cod_database_code               2003586