Effect of 1D twisted water chains confined in channels formed by a Gemini amphiphile on its crystal stability
Sheng, Yujie; Yao, Junyao; Chen, Qibin; Liu, Honglai; CrystEngComm 17 (2015) 1439–; doi:10.1039/C4CE01879F

data_7219120
_publ_section_title
;
 Effect of 1D twisted water chains confined in channels formed by a Gemini
 amphiphile on its crystal stability
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1439
_journal_paper_doi               10.1039/C4CE01879F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C42 H74 N2 2+,3(H2 O1),2(Br1 1-)'
_chemical_formula_sum            'C42 H80 Br2 N2 O3'
_chemical_formula_weight         820.90
_chemical_melting_point          486
_chemical_name_systematic        12-2Ar
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13mlfr
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.628(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.695(2)
_cell_length_b                   9.8891(4)
_cell_length_c                   16.8770(6)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      134.381
_cell_measurement_theta_min      6.471
_cell_volume                     9118.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1724
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27794
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+134.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3304
_reflns_number_gt                5507
_reflns_number_total             7273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01879f2.cif
_cod_data_source_block           dm13559
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219120.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219120