A Discrete Spirocyclic (H2O)9Cluster and 1D Novel Water Chain with Tetrameric and Octameric Clusters in Cationic Hosts
Luo, Geng-Geng; Xiong, Hong-Bo; Sun, Di; Wu, Dong-Liang; Huang, Rong-Bin; Dai, Jing-Cao; Crystal Growth & Design 11 (2011) 1948–; doi:10.1021/cg200111j

data_4500687
_publ_section_title
;
 A Discrete Spirocyclic (H2O)9Cluster and 1D Novel Water Chain with
 Tetrameric and Octameric Clusters in Cationic Hosts
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1948
_journal_paper_doi               10.1021/cg200111j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C15 H28 Ag N2 O8'
_chemical_formula_weight         472.26
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.181(6)
_cell_length_b                   9.0918(18)
_cell_length_c                   17.920(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3995(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.971
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11725
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0952P)^2^+0.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                3599
_reflns_number_total             4364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200111j_si_001.cif
_cod_data_source_block           808721
_cod_original_cell_volume        3995(1)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500687