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_7223980
_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 N6 O6 Sn'
_chemical_formula_sum            'C60 H44 N6 O6 Sn'
_chemical_formula_weight         1063.70
_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                   37.090(2)
_cell_length_b                   37.090(2)
_cell_length_c                   10.1013(6)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.586
_cell_measurement_theta_min      2.20
_cell_volume                     12034.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12548
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.10
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4896
_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         3.137
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.500
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0711
_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          0.2089
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                3588
_reflns_number_total             5334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02170g2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7223978--7223980.cif.'
_cod_original_cell_volume        12034.0(12)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7223980