Facile assembly of 1D multinuclear Agn (n = 11, 11, 12) alkynly chains with CF3COO‒/CH3COO‒ as auxiliary ligand
Zhou, Kun; Qin, Chao; Yan, Li-Kai; Wang, Fang-Ming; Su, Zhong-Min; RSC Adv.  (2014) –; doi:10.1039/C4RA09876E

data_7218601
_publ_section_title
;
 Facile assembly of 1D multinuclear Agn (n = 11, 11, 12) alkynly chains
 with CF3COO--/CH3COO-- as auxiliary ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09876E
_journal_year                    2014
_chemical_formula_sum            'C50 H75 Ag11 O8'
_chemical_formula_weight         1990.67
_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                99.434(5)
_cell_angle_beta                 99.090(5)
_cell_angle_gamma                116.326(5)
_cell_formula_units_Z            2
_cell_length_a                   13.983(5)
_cell_length_b                   14.005(5)
_cell_length_c                   18.653(5)
_cell_measurement_reflns_used    15420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      1.15
_cell_volume                     3117.9(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15420
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    3.415
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.5072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+11.8652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                5005
_reflns_number_total             10520
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra09876e2.cif
_cod_data_source_block           926485
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218601