7-Amino-3-phenylcoumarin
Honda, T.; Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 52 (1996) 899–901; doi:10.1107/S0108270195014818

data_2004794
_publ_section_title
;
 7-Amino-3-phenylcoumarin
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1107/S0108270195014818
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H11 N O2'
_chemical_formula_weight         237.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.23(4)
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                86.66(3)
_cell_formula_units_Z            4
_cell_length_a                   9.648(2)
_cell_length_b                   21.240(10)
_cell_length_c                   5.925(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1157.5(9)
_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    'SIR88 (Burla et al., 1989)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5241
_diffrn_reflns_theta_max         74.9
_diffrn_standards_decay_%        -0.56
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       g=4.76689E-6
_refine_ls_extinction_method     'F* = |F~calc~|/(1 + gI~calc~)'
_refine_ls_goodness_of_fit_obs   3.45
_refine_ls_number_parameters     414
_refine_ls_number_reflns         3851
_refine_ls_R_factor_obs          0.058
_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         0.075
_reflns_number_observed          3851
_reflns_number_total             4758
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1203.cif
_cod_data_source_block           na1203a
_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        1157.3(8)
_cod_database_code               2004794