The hydrogen-bonded complex bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenol‒2,4-dichlorophenolate tetrahydrofuran disolvate containing a chiral <i>R</i>~5~^3^(10) hydrogen-bonded ring as a supramolecular synthon
Cai, Xiao-Qing; Tian, Bei; Zhang, Jian-Nan; Jin, Zhi-Min; Acta Crystallographica Section C 72 (2016) 720–723; doi:10.1107/S2053229616013577

data_2020660
_publ_section_title
;
 The hydrogen-bonded complex bis(<i>tert</i>-butylammonium)
 2,6-dichlorophenolate 2,4-dichlorophenol--2,4-dichlorophenolate
 tetrahydrofuran disolvate containing a chiral <i>R</i>~5~^3^(10)
 hydrogen-bonded ring as a supramolecular synthon
;
_journal_coeditor_code           KY3103
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              720
_journal_page_last               723
_journal_paper_doi               10.1107/S2053229616013577
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'2C4 H12 N+, C6 H3 Cl2 O -, C6 H3 Cl2 O -, C6 H4 Cl2 O, 2C4 H8 O'
_chemical_formula_moiety
'2(C4 H12 N+), C6 H3 Cl2 O -, C6 H3 Cl2 O -, C6 H4 Cl2 O, 2C4 H8 O'
_chemical_formula_sum            'C34 H50 Cl6 N2 O5'
_chemical_formula_weight         779.46
_chemical_name_systematic
;
Bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenolate
2,4-dichlorophenol tetrahydrofuran disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 105.191(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8441(12)
_cell_length_b                   13.2872(11)
_cell_length_c                   21.0311(15)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.11
_cell_volume                     4003.2(5)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000)
;
_computing_publication_material
;
SHELXTL (Bruker, 2000)
;
_computing_structure_refinement
;
SHELXTL (Bruker, 2000)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2000)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2350
_reflns_number_total             3934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ky3103sup1.cif
_cod_data_source_block           I
_cod_database_code               2020660
_shelx_hkl_checksum              8888
_shelx_res_checksum              888
_cod_database_fobs_code 2020660