Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions
Loots, Leigh; Haynes, Delia A.; Roex, Tanya le; New Journal of Chemistry 38 (2014) 2778–; doi:10.1039/c4nj00281d

data_7054161
_publ_section_title
;
 Synthesis and solid-state supramolecular chemistry of a series of
 pyridinium-derived zwitterions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2778
_journal_paper_doi               10.1039/c4nj00281d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.29
_chemical_melting_point          447.15
_chemical_name_common            \6~MeOH~
_chemical_name_systematic
;
(2Z)-3-carboxy-1-hydroxy-2-(4-phenylpyridinium-1-yl)prop-2-en-1-olate 
methanol solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90.223(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.408(2)
_cell_length_c                   14.216(5)
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.87
_cell_volume                     1447.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2012'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.500
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_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
_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     328
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.2726P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2628
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj00281d2.cif
_cod_data_source_block           6_MeOH
_cod_depositor_comments
'Adding full bibliography for 7054154--7054163.cif.'
_cod_original_cell_volume        1447.7(8)
_cod_database_code               7054161
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2012-9
_shelx_res_checksum              80439