Unsupported single-walled water cluster nanotube: A novel hydrogen bonding pattern for water organization
Albertí, Francisca M.; Mihály, Tímea; Lippert, Bernhard; Miguel, Pablo J. Sanz; CrystEngComm 14 (2012) 6178–; doi:10.1039/c2ce25647a

data_7208539
_publ_section_title
;
 Unsupported single-walled water cluster nanotube: A novel hydrogen
 bonding pattern for water organization
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6178
_journal_paper_doi               10.1039/c2ce25647a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H29 N11 Pd Pt, 4(Cl O4), 9 1/3(H2 O)'
_chemical_formula_sum            'C10 H47.66667 Cl4 N11 O25.33333 Pd Pt'
_chemical_formula_weight         1170.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-22T18:10:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   46.8185(15)
_cell_length_b                   46.8185(15)
_cell_length_c                   9.4253(3)
_cell_measurement_reflns_used    10447
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2038
_cell_measurement_theta_min      2.214
_cell_volume                     17892.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1694
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            47225
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.332
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             10428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.61
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                4884
_reflns_number_total             9662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25647a.txt
_cod_data_source_block           1
_cod_depositor_comments
;

2018-03-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H143 Cl12 N33 O76 Pd3 Pt3'
_cod_original_formula_weight         3512.64
_cod_original_formula_moiety         '3(C10 H29 N11 Pd Pt), 12(Cl O4), 28(H2 O)'
_cod_original_formula_units_Z            6
_cod_original_cell_volume        17892.0(10)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7208539