A novel macrocyclic organotin carboxylate containing a nona-nuclear long ladder.
Xiao, Xiao; Shao, Kuizhan; Yan, Lisong; Mei, Zemin; Zhu, Dongsheng; Xu, Lin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15387–15390; doi:10.1039/c3dt50531f

data_7023021
_publ_section_title
;
 A novel macrocyclic organotin carboxylate containing a nona-nuclear long
 ladder.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15387
_journal_page_last               15390
_journal_paper_doi               10.1039/c3dt50531f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'2(C104 H184 N2 O17 Sn9),4(C2 H5 O), C2 H5, H O'
_chemical_formula_sum            'C218 H394 N4 O39 Sn18'
_chemical_formula_weight         5831.79
_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                107.0910(10)
_cell_angle_beta                 99.2360(10)
_cell_angle_gamma                100.1300(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6937(7)
_cell_length_b                   21.0320(12)
_cell_length_c                   26.3364(14)
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.17
_cell_volume                     6445.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  '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_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41016
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2942
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.275
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         24951
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0726P)^2^+0.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                14224
_reflns_number_total             24951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50531f.txt
_cod_data_source_block           xx
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7023021