Crystal structure of 1,4-bis[3-methoxy-4-(4-methoxy- phenyl)-6-(trifluoromethyl)pyridin-2-yl]benzene, C34H26F6N2O4
Jyotirmayee Dash; Irene Brüdgam; Hans Hartl; Hans-Ulrich Reißig; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 347–; doi:

data_8102311
_publ_section_title
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 Crystal structure of 1,4-bis[3-methoxy-4-(4-methoxy-
 phenyl)-6-(trifluoromethyl)pyridin-2-yl]benzene, C34H26F6N2O4
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              347
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C34 H26 F6 N2 O4'
_chemical_formula_weight         640.57
_chemical_melting_point          517.0(10)
_chemical_name_systematic
; 
 3-Methoxy-2-4-[3-methoxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyridin-2-yl)phenyl}-4-(4-methoxyphenyl]-6-(trifluoromethyl)pyridine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.824(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.313(5)
_cell_length_b                   9.153(2)
_cell_length_c                   14.571(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      1.87
_cell_volume                     2906.1(11)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans with .3 deg in omega'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12412
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.87
_diffrn_standards_interval_time  '20 sec/frame'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .07
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+1.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3302
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2324.cff
_cod_data_source_block           orgdam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '516-518K' was changed to '517.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        2906.0(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102311