Multi-electron reduction facilitated by a trianionic pyridine(diimine) ligand
Dennis P. Cladis; John J. Kiernicki; Phillip E. Fanwick; Suzanne C. Bart; Chem.Commun. 49 (2013) 4169–; doi:10.1039/c2cc37193f

data_7109230
_publ_section_title
;
 Multi-electron reduction facilitated by a trianionic pyridine(diimine)
 ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              4169
_journal_paper_doi               10.1039/c2cc37193f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C41 H54 N3 O1 U1'
_chemical_formula_sum            'C41 H54 N3 O U'
_chemical_formula_weight         842.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.3710(8)
_cell_angle_beta                 82.2600(8)
_cell_angle_gamma                89.3760(6)
_cell_formula_units_Z            4
_cell_length_a                   11.08720(10)
_cell_length_b                   17.1526(3)
_cell_length_c                   20.6160(3)
_cell_measurement_reflns_used    72464
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     3632.99(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9880
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72464
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.503
_exptl_absorpt_correction_T_max  0.3631
_exptl_absorpt_correction_T_min  0.1232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1brown
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         17099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.042
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                9935
_reflns_number_total             17099
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            c2cc37193f.txt
_cod_data_source_block           1DC96
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C41 H54 N3 O1 U1'
_cod_database_code               7109230