Synthesis and Reactivity Studies of a Tin(II) Corrole Complex.
Yun, Lin; Vazquez-Lima, Hugo; Fang, Huayi; Yao, Zhengmin; Geisberger, Georg; Dietl, Christian; Ghosh, Abhik; Brothers, Penelope J.; Fu, Xuefeng; Inorganic chemistry 53 (2014) 7047–7054; doi:10.1021/ic501103c

data_4339999
_publ_section_title
;
 Synthesis and Reactivity Studies of a Tin(II) Corrole Complex.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7047
_journal_page_last               7054
_journal_paper_doi               10.1021/ic501103c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C43.5 H36.5 Cl N4 Sn'
_chemical_formula_weight         769.40
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                79.258(6)
_cell_angle_beta                 84.779(6)
_cell_angle_gamma                71.547(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3832(9)
_cell_length_b                   11.3852(11)
_cell_length_c                   16.1191(14)
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      1.912
_cell_volume                     1774.8(3)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART APEX2 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  0.0843
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40385
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             785
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6288
_reflns_number_total             8410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501103c_si_002.cif
_cod_data_source_block           (TTC)Sn-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4339997--4339999.cif.
;
_cod_original_formula_sum        'C43.50 H36.50 Cl N4 Sn'
_cod_database_code               4339999
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014-1
_shelx_res_checksum              1886
_shelx_hkl_checksum              54943