Synthesis and characterization of a dipyriamethyrin-uranyl complex.
Brewster, James T.; He, Qing; Anguera, Gonzalo; Moore, Matthew D.; Ke, Xian-Sheng; Lynch, Vincent M.; Sessler, Jonathan L.; Chemical communications (Cambridge, England) 53 (2017) 4981–4984; doi:10.1039/c7cc01674c

data_7119939
_publ_section_title
;
 Synthesis and characterization of a dipyriamethyrin-uranyl complex.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4981
_journal_page_last               4984
_journal_paper_doi               10.1039/c7cc01674c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C56 H46 N6 F10, U O2'
_chemical_formula_sum            'C56 H46 F10 N6 O2 U'
_chemical_formula_weight         1263.02
_chemical_name_common            'dipyrihexaphyrin uranyl'
_chemical_name_systematic        'dipyriamethyrin uranyl complex'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-26 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   32.5727(7)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3
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_cell_volume                     4801.9(2)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, 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
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.463
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    10.303
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   'Gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.984
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0265P)^2^+39.0497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3785
_reflns_number_total             4750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01674c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7119939--7119940.cif.'
_cod_database_code               7119939
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.259
_shelx_estimated_absorpt_t_max   0.627
_shelx_res_checksum              38521