Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate
Gilles, Arnaud; Barboiu, Mihail; Legrand, Yves-Marie; van der Lee, Arie; Acta Crystallographica Section E 68 (2012) m609–m610; doi:10.1107/S1600536812015590

data_2234766
_publ_section_title
;
 Bis[\m-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium)
 chloroform disolvate
;
_journal_coeditor_code           RK2333
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m609
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536812015590
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na2 (N3)2 (C21 H34 N2 O6)2], 2C H Cl3'
_chemical_formula_moiety         'C42 H68 N10 Na2 O12, 2(C H Cl3)'
_chemical_formula_sum            'C44 H70 Cl6 N10 Na2 O12'
_chemical_formula_weight         1189.78
_chemical_name_systematic
;
Bis[\m-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-
benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                82.320(3)
_cell_angle_beta                 83.459(3)
_cell_angle_gamma                87.784(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8168(3)
_cell_length_b                   9.9342(3)
_cell_length_c                   18.5202(7)
_cell_measurement_reflns_used    3569
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.9879
_cell_measurement_theta_min      2.0639
_cell_volume                     1415.58(9)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution
'<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire-3 CCD Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11317
_diffrn_reflns_theta_full        26.452
_diffrn_reflns_theta_max         29.068
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Modified Sheldrick method w=1/[\s^2^(F^2^) + (0.07P)^2^ + 0.69P],
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5176
_reflns_number_total             6470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2333.cif
_cod_data_source_block           I
_cod_database_code               2234766
_cod_database_fobs_code          2234766