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_4505910
_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            'C54 H44 Ag3.52 Mo8 N14 Na0.48 O27'
_chemical_formula_weight         2479.29
_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                100.674(6)
_cell_angle_beta                 94.942(6)
_cell_angle_gamma                99.900(7)
_cell_formula_units_Z            1
_cell_length_a                   11.0529(10)
_cell_length_b                   13.3248(10)
_cell_length_c                   13.3632(8)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.61
_cell_measurement_theta_min      4.09
_cell_volume                     1891.0(3)
_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 0.960
_diffrn_measured_fraction_theta_max 0.949
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.61
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    18.367
_exptl_absorpt_correction_T_max  0.032
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1189
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0971P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                3729
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201555f_si_002.cif
_cod_data_source_block           1
_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_cell_volume        1891.0(2)
_cod_database_code               4505910