Di- and tetranuclear transition metal complexes of a tetrakisguanidino-substituted phenazine dye by stepwise coordination.
Lorenz, Roxana; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11016–11029; doi:10.1039/c8dt02176g

data_7047005
_publ_section_title
;
 Di- and tetranuclear transition metal complexes of a
 tetrakisguanidino-substituted phenazine dye by stepwise coordination.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11016
_journal_page_last               11029
_journal_paper_doi               10.1039/c8dt02176g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H33 Cl2 N9 Ni'
_chemical_formula_weight         577.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.592(2)
_cell_length_b                   22.989(5)
_cell_length_c                   22.638(5)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     5512(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick 2016)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_number            24293
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.772
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       'box shaped'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.148(18)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         24293
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_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0733P)^2^+5.7719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              31
_reflns_limit_k_min              -30
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                17623
_reflns_number_total             24293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02176g2.cif
_cod_data_source_block           rl49b
_cod_depositor_comments
'Adding full bibliography for 7047000--7047008.cif.'
_cod_original_cell_volume        5512.2(19)
_cod_database_code               7047005
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              85155