Photochemical behaviour of 4-styrylcoumarin polymorphs in the crystalline state
Vishnumurthy, Kodumuru; Guru Row, Tayur N.; Venkatesan, Kailasam; Photochemical & Photobiological Sciences 1 (2002) 799–; doi:10.1039/b204387d

data_1516612
_publ_section_title
;
 Photochemical behaviour of 4-styrylcoumarin polymorphs in the crystalline
 state
;
_journal_issue                   10
_journal_name_full               'Photochemical &amp; Photobiological Sciences'
_journal_page_first              799
_journal_paper_doi               10.1039/b204387d
_journal_volume                  1
_journal_year                    2002
_chemical_formula_moiety         C17H11FO2
_chemical_formula_sum            'C17 H11 F O2'
_chemical_formula_weight         266.26
_chemical_name_common            4-(3-Fluorostyryl)coumarin
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.35(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.879(3)
_cell_length_b                   3.9290(10)
_cell_length_c                   23.459(9)
_cell_measurement_temperature    293(2)
_cell_volume                     634.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius-CAD4'
_diffrn_measurement_method       'omega/2 theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    1.1553
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1036
_diffrn_reflns_theta_full        59.79
_diffrn_reflns_theta_max         59.79
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0.13
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.095
_refine_diff_density_min         -0.095
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.451
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.451
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.981
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                139
_reflns_number_total             1036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204387d.txt
_cod_data_source_block           cry2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1516612