Two-dimensional supramolecular co-ordination compounds of silver(I) with box structures
Suenaga, Yusaku; Kuroda-Sowa, Takayoshi; Maekawa, Masahiko; Munakata, Megumu; Journal of the Chemical Society, Dalton Transactions  (1999) 2737–; doi:10.1039/a900789j

data_7027287
_publ_section_title
;
 Two-dimensional supramolecular co-ordination compounds of silver(I) with
 box structures
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2737
_journal_paper_doi               10.1039/a900789j
_journal_year                    1999
_chemical_formula_sum            'C39 H58 Ag3 Cl3 N4 O13 S16'
_chemical_formula_weight         1733.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Apr 12 18:54:43 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                73.46(1)
_cell_angle_beta                 79.01(2)
_cell_angle_gamma                84.68(2)
_cell_formula_units_Z            2
_cell_length_a                   15.743(4)
_cell_length_b                   15.694(3)
_cell_length_c                   13.584(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.1
_cell_volume                     3155.7(11)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06016
_diffrn_orient_matrix_UB_12      0.00153
_diffrn_orient_matrix_UB_13      -0.01444
_diffrn_orient_matrix_UB_21      -0.01017
_diffrn_orient_matrix_UB_22      -0.05866
_diffrn_orient_matrix_UB_23      0.05322
_diffrn_orient_matrix_UB_31      -0.02171
_diffrn_orient_matrix_UB_32      0.03135
_diffrn_orient_matrix_UB_33      0.05510
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.159
_diffrn_reflns_av_sigmaI/netI    0.174
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15045
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        -1.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.80
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     725
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.1940
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                6690
_reflns_number_total             14514
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            900789jsup1.cif
_cod_data_source_block           '[Ag3(tmmp)4](ClO4)3(C3H6O)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3155(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C39 H58 Ag3 Cl3 N4 O13 S16 '
_cod_database_code               7027287