An introduction to zwitterionic salts
Blesic, Marijana; Gilmore, Brendan F.; Holbrey, John D.; Jacquemin, Johan; Level, Gaelle; Nockemann, Peter; Stella, Lorenzo; Green Chem.  (2017) –; doi:10.1039/C7GC01523B

data_7228697
_publ_section_title
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 An introduction to zwitterionic salts
;
_journal_name_full               'Green Chem.'
_journal_paper_doi               10.1039/C7GC01523B
_journal_year                    2017
_chemical_formula_moiety
'0.13(Br), 0.13(C11 H27 N2 O3 S), 0.13(H2 O), 0.03(H2 O2), 0.06(H0.77 O0.26)'
_chemical_formula_sum            'C H Br0 Cl0.02 N O S0.02'
_chemical_formula_weight         44.12
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-22 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            62
_cell_length_a                   24.0379(3)
_cell_length_b                   8.61570(10)
_cell_length_c                   16.3926(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3346.43(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30205
_diffrn_reflns_theta_full        73.39
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         5.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1397
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+11.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3319
_reflns_number_total             3322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7gc01523b2.cif
_cod_data_source_block           exp_327pia1
_cod_database_code               7228697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H00(0.5)
3.a Free rotating group:
 O003(H00Z,H), O00(H00), O1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F), C00D(H00G,H00H), C00F(H00L,
 H00M), C00G(H00N,H00O)
3.c Idealised Me refined as rotating group:
 C00E(H00I,H00J,H00K), C00H(H00P,H00Q,H00R), C00I(H00S,H00T,H00U), C00J(H00V,
 H00W,H00X), C00K(H00Y,HA,HB)
;
_olex2_submission_special_instructions 'No special instructions were received'