Crystal structure of <i>cis</i>-<i>anti</i>-<i>cis</i>-dicyclohexane-18-crown-6 acetonitrile disolvate
Nazarenko, Alexander; Acta Crystallographica Section E 71 (2015) o472–o473; doi:10.1107/S2056989015011056

data_2240828
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-<i>anti</i>-<i>cis</i>-dicyclohexane-18-crown-6 acetonitrile
 disolvate
;
_journal_coeditor_code           ZL2627
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o472
_journal_page_last               o473
_journal_paper_doi               10.1107/S2056989015011056
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H36 O6, 2C2 H3 N'
_chemical_formula_moiety         'C20 H36 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H42 N2 O6'
_chemical_formula_weight         454.59
_chemical_name_common
;
cis-<i>anti</i>-cis-dicyclohexane-18-crown-6 bis(acetonitrile) solvate
;
_chemical_name_systematic
'<i>cis</i>-<i>anti</i>-<i>cis</i>-2,5,8,15,18,21-Hexaoxatricyclo[20.4.0.0^9,14^]hexacosane acetonitrile disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                80.415(2)
_cell_angle_beta                 81.697(2)
_cell_angle_gamma                80.927(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9428(4)
_cell_length_b                   9.5286(5)
_cell_length_c                   9.8927(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.99
_cell_volume                     632.53(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20203
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         2.993
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.283
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.1761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2476
_reflns_number_total             3045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2627sup1.cif
_cod_data_source_block           I
_cod_database_code               2240828
_cod_database_fobs_code          2240828
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              94079
_shelx_res_checksum              9306