Robust 2D Coordination Networks from a Two-Step Assembly Process with Predesigned Silver Cyclic Dimers and Hexamethylenetetramine
Durá, Gema; Carrión, M. Carmen; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.; Mereiter, Kurt; Crystal Growth & Design 15 (2015) 3321–; doi:10.1021/acs.cgd.5b00428

data_4513276
_publ_section_title
;
 Robust 2D Coordination Networks from a Two-Step Assembly Process with
 Predesigned Silver Cyclic Dimers and Hexamethylenetetramine
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3321
_journal_paper_doi               10.1021/acs.cgd.5b00428
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C42 H45 Ag3 N19, 3(F6 P)'
_chemical_formula_sum            'C42 H45 Ag3 F18 N19 P3'
_chemical_formula_weight         1574.49
_chemical_name_common            'AgPF6-eggcrate squeezed'
_chemical_name_systematic
;
Silver hexafluorophosphate / 4-[di(pyrazol-1-yl)methyl]pyridine / hexamethylene-
tetramine 3:3:1 coordination polymer, 2-dimensional, with mainly dimethyl
formamide solvent queezed and not contained in chemical formula and 
quantities derived thereof.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.891(10)
_cell_length_b                   22.891
_cell_length_c                   23.847(11)
_cell_measurement_reflns_used    1389
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      14.402
_cell_measurement_theta_min      2.225
_cell_volume                     10822(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v2013.3 (Farrugia, 2013)'
_computing_publication_material  'WINGX v2013.3 (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX2 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_laue_measured_fraction_full 0.972
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23835
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1013
_reflns_number_total             2302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00428_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4513274--4513276.cif.'
_cod_original_cell_volume        10822(11)
_cod_database_code               4513276
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2013-4
_shelx_res_checksum              92499
_shelx_hkl_checksum              76106
_shelx_fab_checksum              32194