7-Dimethylamino-4-trifluoromethylcoumarin, a new polymeric form
Jasinski, Jerry P.; Paight, Ernest S.; Acta Crystallographica Section C 50 (1994) 1928–1930; doi:10.1107/S0108270194003616

data_2010262
_publ_contact_author
;
   Dr Jerry P. Jasinski
   Chemistry Department
   Keene State College
   229 Main St.
   Keene, New Hampshire 03431 USA
;
_publ_section_title
;
 7-Dimethylamino-4-trifluoromethylcoumarin, a new polymeric form
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1928
_journal_page_last               1930
_journal_paper_doi               10.1107/S0108270194003616
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H10 F3 N O2'
_chemical_formula_weight         257.21
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.087(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   7.2796(7)
_cell_length_b                   15.755(2)
_cell_length_c                   9.8340(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22.7
_cell_volume                     1127.7(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2073
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   'empirical \y-scans'
_exptl_absorpt_process_details   \y-scan
_exptl_crystal_colour            'clear-yellow prism'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       2.833E-5(7)
_refine_ls_extinction_method     'Zachariasen (1963), type 2 Gaussian isotropic'
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0445
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0654
_reflns_number_observed          1460
_reflns_number_total             2240
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            cd1035.cif
_cod_data_source_block           cd1035
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C12 H10 F3 N1 O2'
_cod_database_code               2010262