A crystallographically isolated dimeric hydrolyzed chlorophosphazene dianion
Panzner, Matthew J.; Youngs, Wiley J.; Tessier, Claire A.; Acta Crystallographica Section E 65 (2009) m105–; doi:10.1107/S1600536808042116

data_2220419
_publ_section_title
;
 A crystallographically isolated dimeric hydrolyzed chlorophosphazene
 dianion
;
_journal_coeditor_code           BR2087
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m105
_journal_paper_doi               10.1107/S1600536808042116
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2[Ag (C6 H10 N2)2] (Cl6 N6 O4 P6)'
_chemical_formula_moiety         '2(C12 H20 Ag N4), Cl6 N6 O4 P6'
_chemical_formula_sum            'C24 H40 Ag2 Cl6 N14 O4 P6'
_chemical_formula_weight         1202.96
_chemical_name_systematic
;bis[bis(1-ethyl-3-methylimidazol-2-ylidene)silver(I)]
1,5,5,7,11,11-hexachloro-2,8-dioxa-4,6,10,12,13,14-hexaaza-
1\l^5^,3,5\l^5^,7\l^5^,9,11\l^5^-hexaphosphatricyclo[7.3.1.1^3,7^]tetradeca-
1(13),4,7(14),10-tetraene-6,12-diide 3,9-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.916(3)
_cell_angle_beta                 71.558(3)
_cell_angle_gamma                76.107(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3224(15)
_cell_length_b                   10.6190(18)
_cell_length_c                   12.257(2)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.49
_cell_volume                     1108.4(3)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8912
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3484
_reflns_number_total             4459
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            br2087.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H20 Ag Cl3 N7 O2 P3'
_cod_original_formula_weight         601.48
_cod_original_formula_moiety         'C12 H20 Ag N4, 0.5(Cl6 N6 O4 P6)'
_cod_original_formula_iupac          '[Ag (C6 H10 N2)2] (Cl6 N6 O4 P6)0.5'
_cod_original_formula_units_Z            2
_cod_database_code               2220419
_cod_database_fobs_code          2220419