Metal Supramolecular Frameworks with Silver and Ditopic Bis(pyrazolyl)methane Ligands: Effect of the Anions and Ligand Substitution
Durá, Gema; Carrión, M. Carmen; Jalón, Félix A.; Rodríguez, Ana M.; Manzano, Blanca R.; Crystal Growth & Design 14 (2014) 3510–; doi:10.1021/cg5004484

data_4511267
_publ_section_title
;
 Metal Supramolecular Frameworks with Silver and Ditopic
 Bis(pyrazolyl)methane Ligands: Effect of the Anions and Ligand
 Substitution
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3510
_journal_paper_doi               10.1021/cg5004484
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C26 H22 Ag2 F6 N10 O6 S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C28 H26 Ag2 F6 N10 O6.5 S2'
_chemical_formula_weight         1000.45
_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                 100.360(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.580(6)
_cell_length_b                   10.831(6)
_cell_length_c                   17.532(9)
_cell_measurement_reflns_used    1057
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      16.945
_cell_measurement_theta_min      2.220
_cell_volume                     2163(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                2142
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5004484_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4511266--4511274.cif.'
_cod_original_cell_volume        2163.1(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C28 H26 Ag2 F6 N10 O6.50 S2'
_cod_database_code               4511267