Crystal structure of N-(2-{[(2E)-3-(4-chlorophenyl)-2-propenyl]-(methyl)ammonio}methylphenyl)-N-(2-hydroxyethyl)- 4-methoxybenzenesulfonamide dihydrogen phosphate — methanol (1:1), [C26H30ClN2SO4][H2PO4] · CH4O
Sabino Maggi; Giuseppe Chita; Claudio Bruno; Angelo Lovece; Giovanni Lentini; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 220–; doi:

data_8103381
_publ_section_title
;
 Crystal structure of
 N-(2-{[(2E)-3-(4-chlorophenyl)-2-propenyl]-(methyl)ammonio}methylphenyl)-N-(2-hydroxyethyl)-
 4-methoxybenzenesulfonamide dihydrogen phosphate --- methanol (1:1),
 [C26H30ClN2SO4][H2PO4] &#x00B7; CH4O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              220
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C26 H30 Cl N2 O4 S, H2 O4 P, C H4 O'
_chemical_formula_sum            'C27 H36 Cl N2 O9 P S'
_chemical_formula_weight         631.06
_chemical_melting_point          387
_chemical_name_common            'KN-93 phosphate salt methanolate'
_chemical_name_systematic
'N-(2-{[[(2E)-3-(4-chlorophenyl)-2-propenyl](methyl)amino]methyl}phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt methanolate'
_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_date             2011-10-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.177(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.495(3)
_cell_length_b                   8.5574(4)
_cell_length_c                   20.487(4)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      5.0
_cell_volume                     6276.8(14)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'OLEX2 (Dolomanov, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'area detector \f and \w scan'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28250
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+4.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3760
_reflns_number_total             6907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3749.cff
_cod_data_source_block           kn93
_cod_original_cell_volume        6276.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103381