Self-assembly of a mixed-ligand silver-based coordination polymer
Feazell, Rodney P.; Carson, Cody E.; Klausmeyer, Kevin K.; Acta Crystallographica Section C 60 (2004) m598–m600; doi:10.1107/S0108270104025004

data_2014504
_publ_section_title
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 Self-assembly of a mixed-ligand silver-based coordination polymer
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m598
_journal_page_last               m600
_journal_paper_doi               10.1107/S0108270104025004
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ag4 (C18 H17 N2 P1)2 (C30 H26 N2 P2)2 (C2 H3 N1)4] (B F4)4, 3C2 H3 N'
_chemical_formula_moiety         'C104 H98 Ag4 N12 P6 4+, 4B F4 -, 6C2 H3 N'
_chemical_formula_sum            'C116 H116 Ag4 B4 F16 N16 P6'
_chemical_formula_weight         2726.80
_chemical_name_systematic
;
catena-poly[[[acetonitrilesilver(I)]-di-\m-4-[N-
(diphenylphosphino)aminomethyl]pyridine-\k^2^N^1^:P;\k^2^P:N^1^-
[acetonitrilesilver(I)]-\m~3~-
4-[N,N-bis(diphenylphosphino)aminomethyl]pyridine-\k^3^N^1^:P:P'-
bis[acetonitrilesilver(I)(Ag---Ag)]-\m~3~-4-[N,N-
bis(diphenylphosphino)aminomethyl]pyridine-\k^3^P:P':N^1^]
tetrakis(tetrafluoroborate) acetonitrile trisolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.085(2)
_cell_angle_beta                 104.690(2)
_cell_angle_gamma                101.691(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2233(8)
_cell_length_b                   14.6535(11)
_cell_length_c                   16.7275(12)
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.35
_cell_volume                     3017.6(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker,2003)'
_computing_data_reduction        'SAINT-PLUS (Bruker,2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32743
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1996)'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+1.5905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                8973
_reflns_number_total             12262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1026.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2014504
_cod_database_fobs_code          2014504