Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: Insights from X-rays and DFT
Gholivand, Khodayar; Gholami, Akram; Schenk, Kurt; Esrafili, Mehdi; Farshadfar, Kaveh; RSC Adv.  (2015) –; doi:10.1039/C5RA15645A

data_7223221
_publ_section_title
;
 Supramolecular assemblies of organotin(IV)-diphosphoryl adducts: Insights
 from X-rays and DFT
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15645A
_journal_year                    2015
_chemical_formula_moiety         'C30 H24 O4 P2'
_chemical_formula_sum            'C30 H24 O4 P2'
_chemical_formula_weight         510.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-04-06
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2015-10-27 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.328(2)
_cell_angle_beta                 92.013(2)
_cell_angle_gamma                96.6198(19)
_cell_formula_units_Z            1
_cell_length_a                   7.3668(8)
_cell_length_b                   8.7106(9)
_cell_length_c                   9.7905(10)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.003
_cell_measurement_theta_min      2.354
_cell_volume                     623.44(11)
_computing_data_collection
'Bruker (2005). APEX2 software package, Bruker AXS Inc., 5465, East Cheryl Parkway, Madison, WI 5317.'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8072
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0605 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8846.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.2322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2930
_reflns_number_total             3670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15645a2.cif
_cod_data_source_block           ag5
_cod_database_code               7223221