Substituted 2,4,4,6-tetraphenyl-4H-selenopyrans: preparation, photocolouration and 4H-selenopyran ring geometry; an X-ray and DFT calculation study
Jiří Kroulík; Jan Čejka; Stanislav Böhm; Pavel Šebek; Stanislav Nešp°urek; Igor Koshets; Petr Sedmera; Petr Halada; Vladimír Havlíček; Bohumil Kratochvíl; Josef Kuthan; J. Chem. Soc., Perkin Trans. 2  (2002) 1909–1916; doi:10.1039/b204976g

data_7204462
_publ_section_title
;
 Substituted 2,4,4,6-tetraphenyl-4H-selenopyrans: preparation,
 photocolouration and 4H-selenopyran ring geometry; an X-ray and DFT
 calculation study
;
_journal_issue                   11
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1909
_journal_page_last               1916
_journal_paper_doi               10.1039/b204976g
_journal_year                    2002
_chemical_formula_moiety         'C29 H20 Br2 Se1'
_chemical_formula_sum            'C29 H20 Br2 Se'
_chemical_formula_weight         607.25
_chemical_melting_point          168.0(10)
_chemical_name_systematic
;
2,6-Bis(4-bromophenyl)-4,4,-diphenyl-4H-selenopyran
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.510(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.047(1)
_cell_length_b                   12.814(2)
_cell_length_c                   16.307(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      38
_cell_volume                     2425.6(5)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7490
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.19
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.06
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184.23
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.80
_refine_diff_density_min         -3.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0697
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3357
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.000969
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
17.6     21.9     16.4     5.44
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0698
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3357
_reflns_number_total             3608
_reflns_threshold_expression     >1.96\s(I)
_cod_data_source_file            b204976g.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '167-169' was changed to '168.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2425.7
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C29 H20 Br2 Se1 '
_cod_database_code               7204462