Synthesis and Structure of New Light-Resistant Bactericide Bis(nitrilotrismethylenephosphonato)diaquatetrasilver Monohydrate {Ag4[NH(CH2PO3H)3]2(H2O)2} H2O
Somov, N.V.; Chausov, F.F.; Crystallography Reports 61 (2016) 39–43; doi:10.1134/S1063774516010235

data_1564815
_publ_section_title
;
 Synthesis and Structure of New Light-Resistant Bactericide
 Bis(nitrilotrismethylenephosphonato)diaquatetrasilver Monohydrate
 {Ag4[NH(CH2PO3H)3]2(H2O)2} H2O
;
_journal_issue                   1
_journal_name_full
;
 Crystallography Reports
;
_journal_page_first              39
_journal_page_last               43
_journal_paper_doi               10.1134/S1063774516010235
_journal_volume                  61
_journal_year                    2016
_chemical_formula_sum            'C6 H26 Ag4 N2 O21 P6'
_chemical_formula_weight         1079.59
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   difmap
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_cell_angle_alpha                81.087(2)
_cell_angle_beta                 88.356(2)
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_cell_measurement_temperature    293(2)
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_12      -0.0032028
_diffrn_orient_matrix_UB_13      0.0448105
_diffrn_orient_matrix_UB_21      0.0321466
_diffrn_orient_matrix_UB_22      -0.079083
_diffrn_orient_matrix_UB_23      -0.0117679
_diffrn_orient_matrix_UB_31      0.0531582
_diffrn_orient_matrix_UB_32      0.0317839
_diffrn_orient_matrix_UB_33      -0.0538315
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         3.382
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.846
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_exptl_absorpt_correction_type   gaussian
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.814
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_exptl_crystal_size_max          0.2201
_exptl_crystal_size_mid          0.1044
_exptl_crystal_size_min          0.0555
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0127(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.7304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.046
_reflns_Friedel_coverage         0
_reflns_number_gt                3669
_reflns_number_total             3872
_reflns_threshold_expression     'I > 2\s(I)'
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