1:2 and 1:1 Ag(I)-Isonicotinamide Coordination Compounds: Five-Fold Interpenetrated CdSO4Network and the First Example of (Pyridine)N−Ag−O(Amide) Bonds
Bhogala, Balakrishna R.; Thallapally, Praveen K.; Nangia, Ashwini; Crystal Growth & Design 4 (2004) 215–; doi:10.1021/cg034157p

data_4505308
_publ_section_title
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 1:2 and 1:1 Ag(I)-Isonicotinamide Coordination Compounds:&#x2009;
 Five-Fold Interpenetrated CdSO4Network and the First Example of
 (Pyridine)N&#x2212;Ag&#x2212;O(Amide) Bonds
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_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              215
_journal_paper_doi               10.1021/cg034157p
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         '(C6 H6 Ag N2 O+) (B F4-)'
_chemical_formula_sum            'C6 H6 Ag B F4 N2 O'
_chemical_formula_weight         316.81
_chemical_name_systematic
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isonicotinamide-silver(I)tetraflouroborate 
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.91(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.118(4)
_cell_length_b                   12.011(13)
_cell_length_c                   9.315(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.69
_cell_measurement_theta_min      9.12
_cell_volume                     904.9(14)
_computing_cell_refinement       'CAD4 data collection software'
_computing_data_collection       'CAD4 data collection software'
_computing_data_reduction        'XTAL 3.5'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius MACH-3'
_diffrn_measurement_method       '\w 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1702
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 90
_diffrn_standards_number         150
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'WinGX v1.64.03b, (2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.586
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+1.7207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1465
_reflns_number_total             1587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034157psi20030815_050617.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      'P 21 /c'
_cod_database_code               4505308