Bis(2-{2-[2-(benzylcarbamoyl)phenoxy]acetamido}ethyl)ammonium nitrate ethanol disolvate
Liu, Jiaji; Tang, Xiaoliang; Lu, Zhengdan; Zhang, Guolin; Liu, Weisheng; Acta Crystallographica Section E 67 (2011) o203–o204; doi:10.1107/S1600536810052670

data_2228794
_publ_section_title
;
 Bis(2-{2-[2-(benzylcarbamoyl)phenoxy]acetamido}ethyl)ammonium nitrate
 ethanol disolvate
;
_journal_coeditor_code           KP2291
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o203
_journal_page_last               o204
_journal_paper_doi               10.1107/S1600536810052670
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H40 N5 O6 +, N O3 -, 2C2 H6 O'
_chemical_formula_moiety         'C36 H40 N5 O6 +, N O3 -, 2(C2 H6 O)'
_chemical_formula_sum            'C40 H52 N6 O11'
_chemical_formula_weight         792.88
_chemical_name_systematic
;
Bis(2-{2-[2-(benzylcarbamoyl)phenoxy]acetamido}ethyl)ammonium nitrate
ethanol disolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 108.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.978(3)
_cell_length_b                   11.405(2)
_cell_length_c                   11.164(2)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.52
_cell_volume                     2055.5(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4901
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0630
_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^)+(0.1204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                1334
_reflns_number_total             1995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2291.cif
_cod_data_source_block           I
_cod_original_cell_volume        2055.6(7)
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2228794
_cod_database_fobs_code          2228794