Synthesis of an Organotin Oligomer Containing a Heptanuclear Tin Phosphonate Cluster by Debenzylation Reactions: X-ray Crystal Structure of {Na6(CH3OH)2(H2O)}- {[(BzSn)3(PhPO3)5(μ3-O)(CH3O)]2Bz2Sn}·CH3OH
Song, Shu-Yan; Ma, Jian-Fang; Yang, Jin; Gao, Li-Li; Su, Zhong-Min; Organometallics 26 (2007) 2125–; doi:10.1021/om061015u

data_4072769
_publ_section_title
;
 Synthesis of an Organotin Oligomer Containing a Heptanuclear Tin
 Phosphonate Cluster by Debenzylation Reactions:&#x00A0; X-ray Crystal
 Structure of {Na6(CH3OH)2(H2O)}-
 {[(BzSn)3(PhPO3)5(\m3-O)(CH3O)]2Bz2Sn}&#x00B7;CH3OH
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2125
_journal_paper_doi               10.1021/om061015u
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C121 H126 Na6 O38 P10 Sn7'
_chemical_formula_sum            'C121 H126 Na6 O38 P10 Sn7'
_chemical_formula_weight         3466.69
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.9690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8549(7)
_cell_length_b                   25.3171(11)
_cell_length_c                   17.1689(7)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      1.61
_cell_volume                     6968.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1317
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         16291
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                7570
_reflns_number_total             16291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061015usi20070118_112316.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072769