Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin crystals
Wang, S.; Knowles, G. P.; Chaffee, A. L.; Langford, S. J.; CrystEngComm 18 (2016) 1515–; doi:10.1039/C5CE02170G

data_7223979
_publ_section_title
;
 Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin
 crystals
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1515
_journal_paper_doi               10.1039/C5CE02170G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_sum            'C60 H44 Br2 N4 O2 Sn'
_chemical_formula_weight         1131.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   36.626(2)
_cell_length_b                   36.626(2)
_cell_length_c                   10.4295(8)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.34
_cell_volume                     12116.4(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15097
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.11
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                3814
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02170g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7223978--7223980.cif.'
_cod_original_cell_volume        12116.6(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7223979