Hexadecaphyrin-(1.0.0.0.1.1.0.1.1.0.0.0.1.1.0.1): A Dual Site Ligand That Supports Thermal Conformational Changes.
Anguera, Gonzalo; Cha, Won-Young; Moore, Matthew D.; Lee, Juhoon; Guo, Shenyi; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b13024

data_4127199
_publ_section_title
;
 Hexadecaphyrin-(1.0.0.0.1.1.0.1.1.0.0.0.1.1.0.1): A Dual Site Ligand That
 Supports Thermal Conformational Changes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b13024
_journal_year                    2018
_chemical_formula_moiety         'C124 H108 N16 O8 4-, 2 Zn 2+'
_chemical_formula_sum            'C124 H108 N16 O8 Zn2'
_chemical_formula_weight         2081.00
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 104.0430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1244(4)
_cell_length_b                   23.7924(3)
_cell_length_c                   33.4789(6)
_cell_measurement_reflns_used    38219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8
_cell_measurement_theta_min      2.43
_cell_volume                     20960.0(6)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93650
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.457
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   'Numerical and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         4.966
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2725
_refine_ls_number_reflns         38253
_refine_ls_number_restraints     4776
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+31.8235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32566
_reflns_number_total             38253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13024_si_003.cif
_cod_data_source_block           5_2Zn
_cod_database_code               4127199
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.817
_shelx_res_checksum              890
_shelx_hkl_checksum              66525
_shelx_fab_checksum              63447