Coumarin 338
Honda, T.; Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 52 (1996) 2363–2365; doi:10.1107/S0108270196004362

data_2005382
_publ_section_title
;
 Coumarin 338
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2363
_journal_page_last               2365
_journal_paper_doi               10.1107/S0108270196004362
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H23 N O4'
_chemical_formula_weight         341.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.850(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1259(8)
_cell_length_b                   21.802(1)
_cell_length_c                   9.0555(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1756.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3978
_diffrn_reflns_theta_max         74.9
_diffrn_standards_decay_%        -0.412
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       2.26760E-6
_refine_ls_extinction_method     |F~calc~|/(1+gI~calc~)
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3102
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3102
_reflns_number_total             3752
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            kh1085.cif
_cod_data_source_block           kh1085a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-06

 Marking atoms 'C20a' and 'C20b' as belonging to disorder groups '1' and '2'
 with the occupancies of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2018-02-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1756.6(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005382