Coumarin 106, C~18~H~19~NO~2~
Honda, T.; Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 52 (1996) 364–365; doi:10.1107/S0108270195010845

data_2004465
_publ_section_title
;
 Coumarin 106, C~18~H~19~NO~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              364
_journal_page_last               365
_journal_paper_doi               10.1107/S0108270195010845
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H19 N O2'
_chemical_formula_weight         281.35
_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                 109.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.322(3)
_cell_length_b                   14.9090(10)
_cell_length_c                   9.8059(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1422.7(4)
_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)'
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_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       0
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_standards_decay_%        -0.24
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_exptl_absorpt_coefficient_mu    0.679
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_exptl_crystal_density_method    none
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_refine_ls_extinction_method     'F = |F~calc~|/(1 + gI~calc~)'
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_refine_ls_number_parameters     270
_refine_ls_number_reflns         2054
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.10
_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         0.066
_reflns_number_observed          2054
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_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1204.cif
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_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        1422.6(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004465