Dihydroxo-bridged diuranyl(vi) complexes with 2-((2-(6-chloropyridazin-3-yl)hydrazono)methyl)-4-R-phenols: structural insights and visible light driven photocatalytic activities
Ghosh, Sabari; Srivastava, Ankit Kumar; Pal, Samudranil; New Journal of Chemistry 43 (2019) 970–; doi:10.1039/C8NJ05038D

data_7057993
_publ_section_title
;
 Dihydroxo-bridged diuranyl(vi) complexes with
 2-((2-(6-chloropyridazin-3-yl)hydrazono)methyl)-4-R-phenols: structural
 insights and visible light driven photocatalytic activities
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              970
_journal_paper_doi               10.1039/C8NJ05038D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C28 H34 Cl2 N10 O11 U2'
_chemical_formula_weight         1233.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-28 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                73.799(3)
_cell_angle_beta                 89.767(3)
_cell_angle_gamma                89.067(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0485(5)
_cell_length_b                   14.7628(11)
_cell_length_c                   18.7692(14)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.78
_cell_volume                     1875.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY (Macrae et al, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6603
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    8.837
_exptl_absorpt_correction_T_max  0.1092
_exptl_absorpt_correction_T_min  0.0796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
'SADABS (Sheldrick 1997)'
and
'XABS2' Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.45
_refine_diff_density_max         3.227
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+17.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                5938
_reflns_number_total             6603
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8nj05038d2.cif
_cod_data_source_block           1-H2O-2Me2NCHO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057993--7057994.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7057993