An unusual harmonisation of metal-based assemblies to achieve a mesoporous solid. Synthesis and crystal structure of a new silver(I) isonicotinate array
Briccyle Cova; Alexander Briceño; Reinaldo Atencio; New J. Chem. 25 (2001) 1516–1519; doi:10.1039/b106297m

data_7051216
_publ_section_title
;
 An unusual harmonisation of metal-based assemblies to achieve a
 mesoporous solid. Synthesis and crystal structure of a new silver(I)
 isonicotinate array
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1516
_journal_page_last               1519
_journal_paper_doi               10.1039/b106297m
_journal_volume                  25
_journal_year                    2001
_chemical_compound_source        'see Experimental'
_chemical_formula_sum            'C12 H8.5 Ag1.5 N2 O4'
_chemical_formula_weight         406.51
_chemical_name_common            'Silver Assembly'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Fri Oct 6 15:38:05 2000'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.157(4)
_cell_length_b                   19.586(11)
_cell_length_c                   7.404(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      20.05
_cell_volume                     1181.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       AFC-7S
_diffrn_measurement_method       '/w-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2509
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0080(5)
_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_all   1.184
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.180
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_obs          0.0203
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0527
_refine_ls_wR_factor_obs         0.0520
_reflns_number_observed          1159
_reflns_number_total             1204
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106297m.txt
_cod_data_source_block           p21c-p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.2580P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.2580P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H8.50 Ag1.50 N2 O4'
_cod_database_code               7051216