pH-Controlled Assembly of Two Unusual Entangled Motifs Based on a Tridentate Ligand and Octamolybdate Clusters: 1D + 1D →3D Poly-Pseudorotaxane and 2D →2D →3D Polycatenation
Wu, Hua; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Crystal Growth & Design 12 (2012) 2272–; doi:10.1021/cg201555f

data_4505911
_publ_section_title
;
 pH-Controlled Assembly of Two Unusual Entangled Motifs Based on a
 Tridentate Ligand and Octamolybdate Clusters: 1D + 1D \\rightarrow 3D
 Poly-Pseudorotaxane and 2D \\rightarrow 2D \\rightarrow 3D Polycatenation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2272
_journal_paper_doi               10.1021/cg201555f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C108 H91 Ag6 Mo16 N28 O57'
_chemical_formula_weight         4875.35
_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                69.258(3)
_cell_angle_beta                 85.174(2)
_cell_angle_gamma                73.439(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0784(3)
_cell_length_b                   15.6015(6)
_cell_length_c                   18.7501(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.2
_cell_volume                     3428.8(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_meas      2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2345
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                6972
_reflns_number_total             12491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201555f_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4505911