Discrete Ag6L6 coordination nanotubular structures based on a T-shaped pyridyl diphosphine
Xiaobing Wang; Jing Huang; Shenglin Xiang; Yu Liu; Jianyong Zhang; Andreas Eichhofer; Dieter Fenske; Shi Bai; Cheng-Yong Su; Chem.Commun. 47 (2011) 3849–3851; doi:10.1039/c0cc05235c

data_7106131
_publ_section_title
;
 Discrete Ag6L6 coordination nanotubular structures based on a T-shaped
 pyridyl diphosphine
;
_journal_name_full               Chem.Commun.
_journal_page_first              3849
_journal_page_last               3851
_journal_paper_doi               10.1039/c0cc05235c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C50 H42 Ag2 Cl3 N O6 P2 S2'
_chemical_formula_weight         1201.00
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.775(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6348(5)
_cell_length_b                   24.7251(11)
_cell_length_c                   19.4535(10)
_cell_measurement_reflns_used    4376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5171
_cell_measurement_theta_min      2.3355
_cell_volume                     4968.1(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Oxford Germin S Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13858
_diffrn_reflns_theta_full        62.60
_diffrn_reflns_theta_max         62.60
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    9.608
_exptl_absorpt_correction_T_max  0.2766
_exptl_absorpt_correction_T_min  0.1974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                5254
_reflns_number_total             7505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05235c.txt
_cod_data_source_block           Ag-OTS
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106131