Silver(I) Ethynide Coordination Networks and Clusters Assembled with tert-Butylphosphonic Acid
Yun-Peng Xie; Thomas C. W. Mak; Inorganic Chemistry 51 (2012) 8640–8642; doi:10.1021/ic300913u

data_4330053
_publ_section_title
;
 Silver(I) Ethynide Coordination Networks and Clusters Assembled with
 tert-Butylphosphonic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8640
_journal_page_last               8642
_journal_paper_doi               10.1021/ic300913u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C227.5 H397 Ag56 F18 N2 O45 P8 S0 Si3'
_chemical_formula_weight         10595.22
_chemical_name_systematic
; 
 ? 
;
_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                110.6350(10)
_cell_angle_beta                 96.484(2)
_cell_angle_gamma                91.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   19.3197(13)
_cell_length_b                   28.570(2)
_cell_length_c                   34.149(2)
_cell_measurement_temperature    173(2)
_cell_volume                     17488(2)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1445
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            304831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       block
_exptl_crystal_F_000             10184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.556
_refine_diff_density_min         -4.131
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3472
_refine_ls_number_reflns         83568
_refine_ls_number_restraints     3142
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2279
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+218.3260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.3462
_reflns_number_gt                35171
_reflns_number_total             83568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300913u_si_003_3.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C227.50 H397 Ag56 F18 N2 O45 P8 S0 Si3'
_cod_database_code               4330053