Calorimetric and X-ray studies of clathrate hydrates of tetraisoamylammonium polyacrylates.
Terekhova, Irina S.; Manakov, Andrey Yu; Soldatov, Dmitriy V.; Suwinska, Kinga; Skiba, Sergey S.; Stenin, Yuri G.; Villevald, Galina V.; Karpova, Tamara D.; Yunoshev, Alexander S.; The journal of physical chemistry. B 113 (2009) 5760–5768; doi:10.1021/jp809622n

data_1516416
_publ_section_title
;
 Calorimetric and X-ray studies of clathrate hydrates of
 tetraisoamylammonium polyacrylates.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              5760
_journal_page_last               5768
_journal_paper_doi               10.1021/jp809622n
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         (iAm4N)+(C3H3O2)-*39(H2O)
_chemical_formula_sum            'C23 H125 N O41'
_chemical_formula_weight         1072.24
_chemical_name_common
'Tetra-isoamylammonium polyacrylate clathrate hydrate (1:39)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.150(1)
_cell_length_b                   12.150(1)
_cell_length_c                   12.580(1)
_cell_measurement_temperature    100(1)
_cell_volume                     1608.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3092
_diffrn_reflns_theta_full        23.21
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         944
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.729
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1354
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4027
_refine_ls_wR_factor_ref         0.4110
_reflns_number_gt                894
_reflns_number_total             944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp809622n_si_002.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-6m2
_cod_database_code               1516416