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–; doi:10.1039/c0cc05235c

data_7106129
_publ_section_title
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 Discrete Ag6L6 coordination nanotubular structures based on a T-shaped
 pyridyl diphosphine
;
_journal_name_full               Chem.Commun.
_journal_page_first              3849
_journal_paper_doi               10.1039/c0cc05235c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C210 H162 Ag6 F36 N6 P12 Sb6'
_chemical_formula_weight         5202.82
_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                 102.860(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.4879(6)
_cell_length_b                   34.8299(11)
_cell_length_c                   20.2362(10)
_cell_measurement_reflns_used    13250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.2801
_cell_measurement_theta_min      2.2283
_cell_volume                     12703.9(9)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Germini 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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93050
_diffrn_reflns_theta_full        61.61
_diffrn_reflns_theta_max         61.61
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  0.3183
_exptl_absorpt_correction_T_min  0.1910
_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            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.056
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         19309
_refine_ls_number_restraints     2035
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+290.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                10474
_reflns_number_total             19309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05235c.txt
_cod_data_source_block           Ag6L6-SbF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106129