Silver(I) and rhenium(I) metal complexes of a 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane ligand
Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.; Acta Crystallographica Section C 72 (2016) 826–831; doi:10.1107/S2053229616012171

data_2020604
_publ_section_title
;
 Silver(I) and rhenium(I) metal complexes of a
 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane
 ligand
;
_journal_coeditor_code           YP3124
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              826
_journal_page_last               831
_journal_paper_doi               10.1107/S2053229616012171
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag (C22 H20 N8 O)] B F4, 0.5C4 H10 O'
_chemical_formula_moiety         'C22 H20 Ag N8 O +, B F4 -, 0.5(C4 H10 O)'
_chemical_formula_sum            'C24 H25 Ag B F4 N8 O1.5'
_chemical_formula_weight         644.20
_chemical_name_systematic
;<i>catena</i>-Poly[[silver(I)-(\m-5-{[tris(pyrazol-1-yl)methoxy]methyl-\k^2^<i>N</i>,<i>N</i>'}-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')] diethyl
ether hemisolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4544(6)
_cell_length_b                   11.9881(4)
_cell_length_c                   21.4952(7)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.21
_cell_volume                     5261.0(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 1998)
;
_computing_data_collection
;
SMART-NT (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 1998)
;
_computing_molecular_graphics    various
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL214 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.0422
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29051
_diffrn_reflns_theta_full        26.389
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.898
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+8.8517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                4393
_reflns_number_total             5386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3124sup1.cif
_cod_data_source_block           ag
_cod_depositor_comments
'Adding full bibliography for 2020604--2020605.cif.'
_cod_original_formula_sum        'C24 H25 Ag B F4 N8 O1.50'
_cod_database_code               2020604
_cod_database_fobs_code          2020604
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              80469
_shelx_res_checksum              21774