Self-assembly of 4-aryl-1H-pyrazoles as a novel platform for luminescent supramolecular columnar liquid crystals
Sandra Moyano; Joaquin Barbera; Beatriz E. Diosdado; Jose Luis Serrano; Anabel Elduque; Raquel Gimenez; Journal of Materials Chemistry C 1 (2013) 3119–3128; doi:10.1039/C3TC30174E

data_7233214
_publ_section_title
;
 Self-assembly of 4-aryl-1H-pyrazoles as a novel platform for luminescent
 supramolecular columnar liquid crystals
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3119
_journal_page_last               3128
_journal_paper_doi               10.1039/C3TC30174E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C19 H21 N3 O2'
_chemical_formula_sum            'C19 H21 N3 O2'
_chemical_formula_weight         323.39
_chemical_name_systematic
N-(4-(3,5-dimethylpyrazol-4-yl)phenyl)benzamide_methanol_solvate
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.494(13)
_cell_angle_beta                 98.048(11)
_cell_angle_gamma                110.541(12)
_cell_formula_units_Z            4
_cell_length_a                   9.7487(11)
_cell_length_b                   13.1235(18)
_cell_length_c                   15.369(2)
_cell_measurement_reflns_used    1113
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.8256
_cell_measurement_theta_min      3.0466
_cell_volume                     1688.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
Diamong 3.2g
Crystal Impact Diamond-Crystal and Molecular Structure Visualization (2008)
Crystal Impact-Brandenburg K and Putz H GbR, Postfach 1251, D-53002 Bonn
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip
Version: 03/16/09 15:32
Palatinus, L. & Chapuis, G.(2007): J. Appl. Cryst. 40, 786-790
http://superspace.epfl.ch/superflip
;
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Multi-scan absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                2912
_reflns_number_total             5942
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-3119.cif
_cod_data_source_block           PzA0
_cod_original_cell_volume        1688.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233214