Comparing coordination uranyl(vi) complexes with 2-(1H-imidazo[4,5-b]phenazin-2-yl)phenol and derivatives.
Hiti, E. A.; Wilkinson, G. R.; Ariyarathna, I. R.; Tutson, C. D.; Hardy, E. E.; Maynard, B. A.; Miliordos, E.; Gorden, A. E. V.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11113–11122; doi:10.1039/d1dt02359d

data_7707880
_publ_section_title
;
 Comparing coordination uranyl(vi) complexes with
 2-(1H-imidazo[4,5-b]phenazin-2-yl)phenol and derivatives.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11113
_journal_page_last               11122
_journal_paper_doi               10.1039/d1dt02359d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C19 H12 N4 O'
_chemical_formula_sum            'C19 H12 N4 O'
_chemical_formula_weight         312.33
_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_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6597(6)
_cell_length_b                   30.064(3)
_cell_length_c                   7.2617(6)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.710
_cell_volume                     1380.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13927
_diffrn_reflns_theta_full        27.4803
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0671 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.8880. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.5027
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             648.2625
_exptl_crystal_preparation       'Single crystal cut to size'
_exptl_crystal_recrystallization_method
'Grown from a solution of ligand in DMSO layered with a UO2 solution (EtOH)'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4138
_refine_diff_density_min         -0.3338
_refine_diff_density_rms         0.0882
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             7.5161
_refine_ls_goodness_of_fit_ref   1.0665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0665
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+1.0683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -8
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -4
_reflns_number_gt                2482
_reflns_number_total             3173
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02359d5.cif
_cod_data_source_block           Hiti070117_0m
_cod_depositor_comments
'Adding full bibliography for 7707878--7707880.cif.'
_cod_original_cell_volume        1380.5(2)
_cod_database_code               7707880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C15(H15), C12(H12), C2(H2), C5(H5), C3(H3), C4(H4),
 C14(H14), C13(H13), N1(H1a)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_exptl_crystal_mounting_method
'Mounted on a thin glass fiber using Paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'