Crystal structure of a 1,1-dibutyl-1<i>H</i>,3<i>H</i>-naphtho[1,8-<i>cd</i>][1,2,6]oxastannaborinin-3-ol
Breitwieser, Kevin; Chen, Peter; Acta Crystallographica Section E 77 (2021) 180–183; doi:10.1107/S2056989021000712

data_2243733
_publ_section_title
;
 Crystal structure of a
 1,1-dibutyl-1<i>H</i>,3<i>H</i>-naphtho[1,8-<i>cd</i>][1,2,6]oxastannaborinin-3-ol
;
_journal_coeditor_code           ZQ2260
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              180
_journal_page_last               183
_journal_paper_doi               10.1107/S2056989021000712
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn (C4 H9)2 (C10 H7 B O2)]'
_chemical_formula_moiety         'C18 H25 B O2 Sn'
_chemical_formula_sum            'C18 H25 B O2 Sn'
_chemical_formula_weight         402.88
_chemical_name_systematic
1,1-Dibutyl-1<i>H</i>,3<i>H</i>-naphtho[1,8-<i>cd</i>][1,2,6]oxastannaborinin-3-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 139.457(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.1386(6)
_cell_length_b                   11.29480(10)
_cell_length_c                   16.4726(3)
_cell_measurement_reflns_used    21527
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      79.3990
_cell_measurement_theta_min      4.5070
_cell_volume                     3644.9(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28847
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.629
_diffrn_reflns_theta_min         4.514
_exptl_absorpt_coefficient_mu    11.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+2.7329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3724
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2260sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3644.9(2)
_cod_database_code               2243733
_shelx_hkl_checksum              53114
_shelx_res_checksum              49699
_cod_database_fobs_code 2243733