Coordination networks of Ag(i) and N,N′- bis(3-pyridinecarboxamide)-1,6-hexane: structures and anion exchange
Muthu, Sebastian; Yip, John H. K.; Vittal, Jagadese J.; J. Chem. Soc., Dalton Trans.  (2002) 4561–; doi:10.1039/B206680G

data_7702866
_publ_section_title
;
 Coordination networks of Ag(i) and N,N&#x2032;-
 bis(3-pyridinecarboxamide)-1,6-hexane: structures and anion exchange
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4561
_journal_paper_doi               10.1039/B206680G
_journal_year                    2002
_chemical_formula_sum            'C54 H72 Ag2 Cl N12 O13.5'
_chemical_formula_weight         1356.43
_chemical_name_common            '[Ag2L3(OH)][ClO4].2.5H2O'
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.1300(2)
_cell_length_b                   15.1300(2)
_cell_length_c                   22.1343(5)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.55
_cell_volume                     4388.08(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27380
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle, cut'
_exptl_crystal_F_000             2097
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12302
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+6.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                9835
_reflns_number_total             12302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206680g.txt
_cod_data_source_block           '[Ag2L3(OH)][ClO4].2.5H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P3(2)
_cod_original_formula_sum        'C54 H72 Ag2 Cl N12 O13.50'
_cod_database_code               7702866