A Second Triclinic Polymorph of Coumarin 153
Yip, B.-C.; Moo, F.-M.; Lok, K.-S.; Fun, H.-K.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 477–481; doi:10.1107/S0108270195011668

data_2004515
_publ_section_title
;
 A Second Triclinic Polymorph of Coumarin 153
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              477
_journal_page_last               481
_journal_paper_doi               10.1107/S0108270195011668
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H14 F3 N1 O2'
_chemical_formula_sum            'C16 H14 F3 N O2'
_chemical_formula_weight         309.28
_chemical_name_systematic
;
2,3,5,6-1H,4H-Tetrahydro-8-trifluoromethylquinolizino[9,9a,1-gh]coumarin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                66.760(10)
_cell_angle_beta                 89.160(10)
_cell_angle_gamma                68.820(10)
_cell_formula_units_Z            6
_cell_length_a                   12.0680(10)
_cell_length_b                   13.1370(10)
_cell_length_c                   15.3740(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     2064.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7958
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.146
_refine_ls_extinction_coef       0.0041(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.934
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0818P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          4184
_reflns_number_total             6863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1030.cif
_cod_data_source_block           c153
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2064.9(3)
_cod_original_formula_sum        'C16 H14 F3 N1 O2'
_cod_database_code               2004515