Encapsulated Diverse Water Aggregates in Two Ag(I)/4,4′-Bipyridine/Dicarboxylate Hosts: 1D Water Tape and Chain
Sun, Di; Xu, Hao-Ran; Yang, Cheng-Feng; Wei, Zhan-Hua; Zhang, Na; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 10 (2010) 4642–; doi:10.1021/cg100927k

data_4502062
_publ_section_title
;
 Encapsulated Diverse Water Aggregates in Two
 Ag(I)/4,4&#x2032;-Bipyridine/Dicarboxylate Hosts: 1D Water Tape and Chain
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4642
_journal_paper_doi               10.1021/cg100927k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 Ag N2, 0.5(C6 H8 O4), 3(H2 O) '
_chemical_formula_sum            'C13 H18 Ag N2 O5'
_chemical_formula_weight         390.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.097(2)
_cell_angle_beta                 93.149(2)
_cell_angle_gamma                110.295(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8756(6)
_cell_length_b                   10.7284(9)
_cell_length_c                   11.2127(8)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.20
_cell_volume                     773.39(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2520
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100927k_si_002.cif
_cod_data_source_block           p2
_cod_original_cell_volume        773.39(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502062