Crystal structure of bis(diisopropylammonium) <i>cis</i>-diiodidobis(oxolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV)
Sarr, Bougar; Diop, Cheikh Abdoul Khadir; Sidibé, Mamadou; Rousselin, Yoann; Acta Crystallographica Section E 74 (2018) 502–504; doi:10.1107/S2056989018003602

data_2243637
_publ_section_title
;
 Crystal structure of bis(diisopropylammonium)
 <i>cis</i>-diiodidobis(oxolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV)
;
_journal_coeditor_code           HB7738
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              502
_journal_page_last               504
_journal_paper_doi               10.1107/S2056989018003602
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C6 H16 N)2 [Sn (C2 O4)2 I2]'
_chemical_formula_moiety         '2(C6 H16 N +), C4 I2 O8 Sn 2-'
_chemical_formula_sum            'C16 H32 I2 N2 O8 Sn'
_chemical_formula_weight         752.92
_chemical_name_systematic
;
Bis(diisopropylammonium)
<i>cis</i>-diiodidobis(oxolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.769(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8129(5)
_cell_length_b                   18.3694(8)
_cell_length_c                   14.7122(7)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.217
_cell_volume                     2613.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53617
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.789
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+3.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                5464
_reflns_number_total             6000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7738sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243637
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.568
_cod_database_fobs_code 2243637