Ligand-Based Modification of the Structures and Optical Properties of New Silver(I)-Rhenate(VII) Oxide/Organic Hybrid Solids
Haisheng Lin; Xiaomeng Wu; Paul A. Maggard; Inorganic Chemistry 48 (2009) 11265–11276; doi:10.1021/ic901749r

data_4303736
_publ_section_title
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Ligand-Based Modification of the Structures and Optical Properties of New
Silver(I)-Rhenate(VII) Oxide/Organic Hybrid Solids
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11265
_journal_page_last               11276
_journal_paper_doi               10.1021/ic901749r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C12 H10 Ag N2 O4, O4 Re, H2 O '
_chemical_formula_sum            'C12 H12 Ag N2 O9 Re'
_chemical_formula_weight         622.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.664(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.3679(7)
_cell_length_b                   26.197(2)
_cell_length_c                   9.0160(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    223
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.47
_cell_volume                     1675.6(3)
_computing_cell_refinement       SAINT+
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 31.35
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            92852
_diffrn_reflns_theta_full        31.35
_diffrn_reflns_theta_max         31.35
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  0.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.436
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_description       rods
_exptl_crystal_F_000             1168.0
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.85
_refine_ls_extinction_coef       0.15(3)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          .044
_refine_ls_wR_factor_ref         .045
_reflns_number_gt                4852
_reflns_number_total             5506
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic901749r_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H12 Ag N2 O9 Re '
_cod_database_code               4303736