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_4330054
_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            'C92 H155 Ag22 B Cl F6 N0 O11.5 P2'
_chemical_formula_weight         4040.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.059(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.966(5)
_cell_length_b                   35.145(11)
_cell_length_c                   18.637(4)
_cell_measurement_temperature    173(2)
_cell_volume                     13078(6)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1795
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114034
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       block
_exptl_crystal_F_000             7756
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         15768
_refine_ls_number_restraints     659
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.1299
_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^)+(0.0792P)^2^+1381.3297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.3241
_reflns_number_gt                8024
_reflns_number_total             15768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300913u_si_003_4.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C92 H155 Ag22 B Cl F6 N0 O11.50 P2'
_cod_database_code               4330054