Synthesis and structures of crystalline solvates formed of pyridinium N-phenoxide (Reichardt's-type) betaine dyes and alcohols
Kurjatschij, Sandra; Seichter, Wilhelm; Weber, Edwin; New Journal of Chemistry 34 (2010) 1465–; doi:10.1039/b9nj00540d

data_7053356
_publ_section_title
;
 Synthesis and structures of crystalline solvates formed of pyridinium
 N-phenoxide (Reichardt's-type) betaine dyes and alcohols
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1465
_journal_paper_doi               10.1039/b9nj00540d
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C41 H29 N O, C2 H6 O'
_chemical_formula_sum            'C43 H35 N O2'
_chemical_formula_weight         597.72
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1428(3)
_cell_length_b                   19.0295(6)
_cell_length_c                   17.0312(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      35.84
_cell_measurement_theta_min      2.32
_cell_volume                     3207.98(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 2004)'
_computing_data_collection       'Kappa APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41306
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+1.3308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                6809
_reflns_number_total             8560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00540d.txt
_cod_data_source_block           kurj13fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053356