The effect of the conformation of flexible carboxylate ligands on the structures of metal‒organic supramolecules
Dai, Fangna; Gong, Shuwen; Cui, Peipei; Zhang, Guoqing; Qiu, Xiaoliang; Ye, Fei; Sun, Daofeng; Pang, Zhijian; Zhang, Lei; Dong, Guilin; Zhang, Changqiao; New Journal of Chemistry 34 (2010) 2496–; doi:10.1039/c0nj00328j

data_7053631
_publ_section_title
;
 The effect of the conformation of flexible carboxylate ligands on the
 structures of metal--organic supramolecules
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2496
_journal_paper_doi               10.1039/c0nj00328j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C64 H76 N6 O18 S4 Tm2'
_chemical_formula_sum            'C64 H76 N6 O18 S4 Tm2'
_chemical_formula_weight         1683.41
_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                 100.6210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0709(7)
_cell_length_b                   17.7102(13)
_cell_length_c                   21.7080(16)
_cell_measurement_reflns_used    5560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.3
_cell_volume                     3427.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19610
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+1.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                5100
_reflns_number_total             7659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00328j.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053631