Juglophen: a tetradentate non-innocent electron sponge naphthoquinone-imine ligand and its reduced and oxidized nickel complexes [Ni(jp)]<sup>-,0,+</sup> .
Schumann, Henrik; Klein, Marius; Prinzisky, Christian; Burghaus, Olaf; Sundermeyer, Jörg; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9348–9356; doi:10.1039/d1dt03927j

data_7710439
_publ_section_title
;
 Juglophen: a tetradentate non-innocent electron sponge
 naphthoquinone-imine ligand and its reduced and oxidized nickel complexes
 [Ni(jp)]<sup>-,0,+</sup>&#x2009;.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9348
_journal_page_last               9356
_journal_paper_doi               10.1039/d1dt03927j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C26 H14 N2 Ni O4), C H2 Cl1.88'
_chemical_formula_sum            'C53 H30 Cl1.88 N4 Ni2 O8'
_chemical_formula_weight         1034.98
_chemical_name_common            '[Ni(juglophen)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3117(9)
_cell_length_b                   11.8026(7)
_cell_length_c                   22.8954(14)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7130
_cell_measurement_theta_min      2.4847
_cell_volume                     4046.0(4)
_computing_cell_refinement
;
Bruker: APEX3 v2016.9-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2015.
;
_computing_data_collection
;
Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_molecular_graphics
;
Mercury (C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler, 
J. van de Streek, J. Appl. Cryst. 2006,  39, 453-457.)
;
_computing_publication_material
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
enCIFer (F. H. Allen, O. Johnson, G. P. Shields, 
B. R. Smith, M. Towler, J. Appl. Cryst. 2004, 37, 335-338.)
;
_computing_structure_refinement
;
SHELXL-2018/3, G. M. Sheldrick, Acta Cryst., 2015 C71, 3-8
;
_computing_structure_solution
;
SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2014/5 (Bruker AXS Inc.)'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+7.6033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6668
_reflns_number_total             7143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03927j2.cif
_cod_data_source_block           HSMA27_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7710437--7710439.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710439
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              77554