Water sandwiched by a pair of aromatic rings in a proton-conducting metal-organic framework.
Dong, Xi-Yan; Li, Xue; Li, Bo; Zhu, Yan-Yan; Zang, Shuang-Quan; Tang, Ming-Sheng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18142–18146; doi:10.1039/c6dt03632e

data_7040882
_publ_section_title
;
 Water sandwiched by a pair of aromatic rings in a proton-conducting
 metal-organic framework.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18142
_journal_page_last               18146
_journal_paper_doi               10.1039/c6dt03632e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 Ag4 N2 O12, 2(H4 N), 2.75(H2 O)'
_chemical_formula_sum            'C12 H19.5 Ag4 N4 O14.75'
_chemical_formula_weight         887.29
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-01 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.831(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6914(9)
_cell_length_b                   17.9225(16)
_cell_length_c                   13.0999(12)
_cell_measurement_reflns_used    3253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1359
_cell_measurement_theta_min      3.1923
_cell_volume                     2140.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
  1 omega  -69.00  -25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2945  124.0000  -21.0000 44

  2 omega   15.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9508 -124.0000 -158.0000 61

  3 omega  -29.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9508    0.0000  150.0000 118

  4 omega  -10.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9508   77.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0673847000
_diffrn_orient_matrix_UB_12      -0.0191535000
_diffrn_orient_matrix_UB_13      0.0100502000
_diffrn_orient_matrix_UB_21      0.0380581000
_diffrn_orient_matrix_UB_22      0.0345240000
_diffrn_orient_matrix_UB_23      0.0094654000
_diffrn_orient_matrix_UB_31      0.0087699000
_diffrn_orient_matrix_UB_32      -0.0023749000
_diffrn_orient_matrix_UB_33      0.0558846000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10373
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_min         3.223
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0134(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.4801P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03632e2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7040882.cif.'
_cod_original_formula_sum        'C12 H19.50 Ag4 N4 O14.75'
_cod_database_code               7040882
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         C2H2O2N2Ag2
_shelx_estimated_absorpt_t_max   0.541
_shelx_estimated_absorpt_t_min   0.511
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups, {H2WA,H2WB} of O2W, {H3WA,H3WB} of O3W, All N(H,H,H,H)
  groups
 At 1.5 times of:
  {H1WA,H1WB} of O1W
2. Others
 Fixed Sof: O3W(0.75) H3WA(0.75) H3WB(0.75)
3.a Riding coordinates:
 N1(H1A,H1B,H1C,H1D), N2(H2A,H2B,H2C,H2D)
3.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'