Three-Dimensional Silver-dabco Coordination Polymers with Zeolitic or Three-Connected Topology
Thorp-Greenwood, Flora L.; Kulak, Alexander N.; Hardie, Michaele J.; Crystal Growth & Design 14 (2014) 5361–; doi:10.1021/cg501231v

data_4512169
_publ_section_title
;
 Three-Dimensional Silver-dabco Coordination Polymers with Zeolitic or
 Three-Connected Topology
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5361
_journal_paper_doi               10.1021/cg501231v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C22 H41 Ag B F4 N9 O'
_chemical_formula_weight         642.32
_chemical_name_systematic
; 
 bis(diazabicyclo[2.2.2]octane)silver(I)
 tetrafluroborate acetonitrile solvate
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                90.00
_cell_formula_units_Z            136
_cell_length_a                   45.826(3)
_cell_length_b                   45.826(3)
_cell_length_c                   45.826(3)
_cell_measurement_temperature    150(2)
_cell_volume                     96236(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62911
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             45152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
additional formula adhered to thermal analysis of material
;
_refine_diff_density_max         1.092
_refine_diff_density_min         -2.948
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0758
_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^)+(0.0833P)^2^+2657.8369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                4011
_reflns_number_total             4700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501231v_si_001.cif
_cod_data_source_block           c:
_cod_depositor_comments
'Adding full bibliography for 4512167--4512169.cif.'
_cod_original_cell_volume        96235(10)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4512169