Hydrate formation in pyridinium pamoate salts
Wahl, Helene; Haynes, Delia A.; Roex, Tanya le; CrystEngComm 15 (2013) 2450–; doi:10.1039/c3ce27027k

data_7209722
_publ_section_title
;
 Hydrate formation in pyridinium pamoate salts
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2450
_journal_paper_doi               10.1039/c3ce27027k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C6 H8 N 1+ , C23 H15 O6 1- , 1/2(H2 O), C4 H8 O'
_chemical_formula_sum            'C33 H32 N O7.5'
_chemical_formula_weight         562.60
_chemical_name_common            '4-picolinium pamoate hydrate THF solvate'
_chemical_name_systematic
;
?
;
_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                 115.645(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.221(3)
_cell_length_b                   19.525(3)
_cell_length_c                   14.438(2)
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.439
_cell_volume                     5647.1(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16936
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0573P)^2^+2.6344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4107
_reflns_number_total             6200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27027k.txt
_cod_data_source_block           4
_cod_original_cell_volume        5646.8(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C33 H32 N O7.50'
_cod_database_code               7209722