Rings, chains and helices: new antimicrobial silver coordination compounds with (iso-)nicotinic acid derivatives.
Chevrier, Inès; Sagué, Jorge L; Brunetto, Priscilla S.; Khanna, Nina; Rajacic, Zarko; Fromm, Katharina M.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 217–231; doi:10.1039/c2dt31259j

data_7022030
_publ_section_title
;
 Rings, chains and helices: new antimicrobial silver coordination
 compounds with (iso-)nicotinic acid derivatives.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              217
_journal_page_last               231
_journal_paper_doi               10.1039/c2dt31259j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C18 H20 Ag N3 O9'
_chemical_formula_sum            'C18 H20 Ag N3 O9'
_chemical_formula_weight         530.24
_chemical_name_common            'L3nAgNO3 11'
_chemical_name_systematic
;
L3nAgNO3 11
;
_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                 101.866(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0308(16)
_cell_length_b                   13.192(2)
_cell_length_c                   20.531(4)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.85
_cell_volume                     2128.6(7)
_computing_cell_refinement       Xarea
_computing_data_collection       Xarea
_computing_data_reduction        Xarea
_computing_molecular_graphics    diamond
_computing_publication_material  word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1256
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20319
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2979
_reflns_number_total             4788
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31259j.txt
_cod_data_source_block           280810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7022030