A novel selenoalkenyl-isoxazole based donor-acceptor nonlinear optical material.
Holzer, Brigitte; Stöger, Berthold; Kautny, Paul; Reider, Georg; Hametner, Christian; Fröhlich, Johannes; Lumpi, Daniel; CrystEngComm 20 (2018) 12–16; doi:10.1039/c7ce01925d

data_7229660
_publ_section_title
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 A novel selenoalkenyl-isoxazole based donor-acceptor nonlinear optical
 material.
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              12
_journal_page_last               16
_journal_paper_doi               10.1039/c7ce01925d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C13 H13 N O Se'
_chemical_formula_weight         278.2
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'Jana2006 Version : 19/11/2014'
_audit_update_record
;
2016-09-13 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7537(6)
_cell_length_b                   9.6831(11)
_cell_length_c                   20.806(2)
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      2.3
_cell_volume                     1159.2(2)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50130
_diffrn_reflns_theta_full        35.02
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.5942
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_details
'  2178 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    52
_refine_ls_number_parameters     146
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0314
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0306
_reflns_number_gt                4653
_reflns_number_total             5102
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7ce01925d2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229660.cif.
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_cod_original_formula_sum        'C13 H13 N1 O1 Se1'
_cod_database_code               7229660