Coumarin 343, C~16~H~15~NO~4~
Honda, T.; Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 52 (1996) 679–681; doi:10.1107/S0108270195012820

data_2004572
_publ_section_title
;
 Coumarin 343, C~16~H~15~NO~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              679
_journal_page_last               681
_journal_paper_doi               10.1107/S0108270195012820
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H15 N O4'
_chemical_formula_weight         285.30
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9887(9)
_cell_length_b                   23.4440(10)
_cell_length_c                   7.8082(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     2560.7(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
_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_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3024
_diffrn_reflns_theta_max         74.9
_diffrn_standards_decay_%        -0.576
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       1.68740E-6
_refine_ls_extinction_method     '|F~calc~|/(1 + gI~calc~)'
_refine_ls_goodness_of_fit_obs   2.56
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2201
_refine_ls_R_factor_obs          0.044
_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         0.058
_reflns_number_observed          2201
_reflns_number_total             3024
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1210.cif
_cod_data_source_block           as1210a
_cod_depositor_comments
;
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        2560.7(2)
_cod_database_code               2004572