Sn(iv) Schiff base complexes: triplet photosensitizers for photoredox reactions.
Grusenmeyer, Tod A.; King, Albert W.; Mague, Joel T.; Rack, Jeffrey J.; Schmehl, Russell H.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17754–17765; doi:10.1039/c4dt01427h

data_7033334
_publ_section_title
;
 Sn(iv) Schiff base complexes: triplet photosensitizers for photoredox
 reactions.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17754
_journal_page_last               17765
_journal_paper_doi               10.1039/c4dt01427h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C22 H15 Br Cl2 N2 O Sn'
_chemical_formula_sum            'C22 H15 Br Cl2 N2 O Sn'
_chemical_formula_weight         592.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.2013(8)
_cell_length_b                   10.8280(4)
_cell_length_c                   28.3103(9)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4653
_cell_measurement_theta_min      2.4602
_cell_volume                     7029.1(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_data_collection       '<i>APEX2</i> (Bruker AXS, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker AXS, 2013a)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker AXS, 2008)'
_computing_structure_refinement  '<i>SHELXL-2013</i> (Sheldrick, 2013)'
_computing_structure_solution    '<i>SHELXT</i> (Bruker AXS 2013c)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            129329
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.776
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2013b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.97
_exptl_transmission_factor_min   0.77
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         21467
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0299P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15701
_reflns_number_total             21467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01427h2.cif
_cod_data_source_block           rhs012_0m_a_sq_s
_cod_database_code               7033334
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.731
_shelxl_version_number           2013-2
_shelx_res_checksum              1920
_shelx_hkl_checksum              92960
_shelx_fab_checksum              71247