Synthesis and crystal structure characterization of a novel eighteen-tin-nuclear macrocyclic complex
Ma, Chunlin; Jiang, Qin; Zhang, Rufen; Wang, Daqi; Dalton Transactions  (2003) 2975–; doi:10.1039/b306932j

data_7013365
_publ_section_title
;
 Synthesis and crystal structure characterization of a novel
 eighteen-tin-nuclear macrocyclic complex
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2975
_journal_paper_doi               10.1039/b306932j
_journal_year                    2003
_chemical_formula_sum            'C192 H348 N8 O26 S8 Sn18'
_chemical_formula_weight         5577.68
_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                 94.061(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.470(7)
_cell_length_b                   20.117(7)
_cell_length_c                   32.954(12)
_cell_measurement_reflns_used    2349
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.128
_cell_measurement_theta_min      2.568
_cell_volume                     12875(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.2369
_diffrn_reflns_av_sigmaI/netI    0.5798
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73853
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.8105
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.655
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         26068
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.3465
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                4800
_reflns_number_total             26068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306932j.txt
_cod_data_source_block           021214a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013365