Bis[tris(1,10-phenanthroline)nickel(II)] tris[dicyanidoargentate(I)] nitrate 4.2-hydrate
Monim-ul-Mehboob, Muhammad; Tufail, Muhammad; Altaf, Muhammad; Stoeckli-Evans, Helen; Ahmad, Saeed; Iftikhar, Syed Hassan; Acta Crystallographica Section E 64 (2008) m1379–m1380; doi:10.1107/S1600536808031413

data_2219856
_publ_section_title
;
 Bis[tris(1,10-phenanthroline)nickel(II)] tris[dicyanidoargentate(I)]
 nitrate 4.2-hydrate
;
_journal_coeditor_code           HB2786
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_page_last               m1380
_journal_paper_doi               10.1107/S1600536808031413
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C12 H8 N2)3]2 [Ag (C N)2]3 (N O3), 4.2H2 O'
_chemical_formula_moiety
'2(C36 H24 N6 Ni 2+), 3(C2 Ag N2 -), N O3 -, 4.2(H2 O)'
_chemical_formula_sum            'C78 H56.4 Ag3 N19 Ni2 O7.2'
_chemical_formula_weight         1816.05
_chemical_name_systematic
;
Bis[tris(1,10-phenanthroline)nickel(II)] tris[dicyanidoargentate(I)] nitrate
4.2-hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.2738(7)
_cell_length_b                   16.2738(7)
_cell_length_c                   46.398(2)
_cell_measurement_reflns_used    29311
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.69
_cell_volume                     10641.6(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\f and \w'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            28787
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.801
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+11.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                5514
_reflns_number_total             6400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2786.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C78 H56.40 Ag3 N19 Ni2 O7.20'
_cod_database_code               2219856
_cod_database_fobs_code          2219856