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_4303735
_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         'C24 H16 Ag N6, O4 Re, H2 O '
_chemical_formula_sum            'C24 H18 Ag N6 O5 Re'
_chemical_formula_weight         764.51
_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                101.646(2)
_cell_angle_beta                 103.515(2)
_cell_angle_gamma                106.524(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3697(3)
_cell_length_b                   11.6210(4)
_cell_length_c                   13.5757(5)
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.83
_cell_volume                     1178.74(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53808
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  .5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                5466
_reflns_number_total             6721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901749r_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1178.74(7)
_cod_database_code               4303735