The silver(I) complex [HB{3-(CF~3~),5-(CH~3~)Pz}~3~]AgNCCH~3~ supported by a partially fluorinated scorpionate ligand
Dias, H. V. Rasika; Kulkarni, Naveen; Acta Crystallographica Section C 72 (2016) 853–856; doi:10.1107/S2053229616006744

data_2020603
_publ_section_title
;
 The silver(I) complex [HB{3-(CF~3~),5-(CH~3~)Pz}~3~]AgNCCH~3~ supported
 by a partially fluorinated scorpionate ligand
;
_journal_coeditor_code           YP3116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              853
_journal_page_last               856
_journal_paper_doi               10.1107/S2053229616006744
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag (C15 H13 B F9 N6) (C2 H3 N)]'
_chemical_formula_moiety         'C17 H16 Ag B F9 N7'
_chemical_formula_sum            'C17 H16 Ag B F9 N7'
_chemical_formula_weight         608.05
_chemical_name_systematic
(Acetonitrile-\k<i>N</i>){tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl-\k<i>N</i>^2^]hydroborato}silver(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                102.9190(10)
_cell_angle_beta                 103.5640(10)
_cell_angle_gamma                96.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9547(7)
_cell_length_b                   11.3267(8)
_cell_length_c                   11.8011(9)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.85
_cell_measurement_theta_min      4.00
_cell_volume                     1115.14(15)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99.96
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Quest with a Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11629
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.805
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       cube
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+1.6248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                4696
_reflns_number_total             4790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3116sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020603.cif.'
_cod_database_code               2020603
_cod_database_fobs_code          2020603
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.856