Heteroleptic bis(dipyrrinato)copper(ii) and nickel(ii) complexes.
Toyoda, Ryojun; Tsuchiya, Mizuho; Sakamoto, Ryota; Matsuoka, Ryota; Wu, Kuo-Hui; Hattori, Yohei; Nishihara, Hiroshi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15103–15106; doi:10.1039/c5dt00724k

data_7034576
_publ_section_title
;
 Heteroleptic bis(dipyrrinato)copper(ii) and nickel(ii) complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15103
_journal_page_last               15106
_journal_paper_doi               10.1039/c5dt00724k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H46 N4 Ni'
_chemical_formula_sum            'C52 H46 N4 Ni'
_chemical_formula_weight         785.66
_chemical_name_systematic        'heteroleptic bis(dipyrrinato)nickel'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-02-06 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.391(3)
_cell_angle_beta                 88.849(4)
_cell_angle_gamma                88.017(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0620(12)
_cell_length_b                   12.0416(18)
_cell_length_c                   21.376(4)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.18
_cell_volume                     2071.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.8654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                8033
_reflns_number_total             9013
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt00724k2.cif
_cod_data_source_block           heteroNi
_cod_depositor_comments
'Adding full bibliography for 7034575--7034576.cif.'
_cod_database_code               7034576