1-[3,5-Bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene: a Novel Three-Dimensional Non-Linear Optical Chromophore
Bahl, A.; Grahn, W.; Jones, P. G.; Acta Crystallographica Section C 52 (1996) 2014–2017; doi:10.1107/S0108270196007834

data_2005248
_publ_section_title
;
 1-[3,5-Bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene: a
 Novel Three-Dimensional Non-Linear Optical Chromophore
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2014
_journal_page_last               2017
_journal_paper_doi               10.1107/S0108270196007834
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C25 H16 F6 O'
_chemical_formula_weight         446.38
_chemical_name_systematic
;
 1-(3',5'-Bis-trifluoromethyl-phenyl)-8-(4"-methoxy-phenyl)-naphthalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_alpha                90
_cell_angle_beta                 107.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.817(3)
_cell_length_b                   17.322(4)
_cell_length_c                   16.788(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     4115.2(15)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'rigid methyl groups, others riding'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7225
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^ +2.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1365
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          4723
_reflns_number_total             7260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1206.cif
_cod_data_source_block           stria
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0387P)^2^ +2.2152P] 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^)+(0.0387P)^2^ +2.2152P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4115.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005248