New Structural Forms of Organostannoxane Macrocycle Networks
Chandrasekhar, Vadapalli; Thirumoorthi, Ramalingam; Azhakar, Ramachandran; Organometallics 26 (2007) 26–; doi:10.1021/om061010x

data_4072765
_publ_contact_author             'Vadapalli Chandrasekhar'
_publ_section_title
;
 New Structural Forms of Organostannoxane Macrocycle Networks
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              26
_journal_paper_doi               10.1021/om061010x
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C33 H29.5 Cl0.5 N2 O5.75 Sn2'
_chemical_formula_weight         801.19
_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           SHELXTL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.938(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.398(5)
_cell_length_b                   17.539(5)
_cell_length_c                   32.266(5)
_cell_measurement_temperature    100(2)
_cell_volume                     12598(5)
_computing_cell_refinement       'Bruker SMART V5.628'
_computing_data_collection       'Bruker SMART V5.628'
_computing_data_reduction        'Bruker SAINT+ V6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SAINT+ V6.45'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            65147
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1472
_refine_ls_number_reflns         22138
_refine_ls_number_restraints     1309
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                12916
_reflns_number_total             22138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061010xsi20061104_020211.cif
_cod_data_source_block           compound1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C33 H29.50 Cl0.50 N2 O5.75 Sn2'
_cod_database_code               4072765