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_7034575
_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 Cu N4'
_chemical_formula_sum            'C52 H46 Cu N4'
_chemical_formula_weight         790.51
_chemical_name_systematic        'heteroleptic bis(dipyrrinato)copper'
_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                87.690(9)
_cell_angle_beta                 89.191(9)
_cell_angle_gamma                88.2546(10)
_cell_formula_units_Z            2
_cell_length_a                   8.024(3)
_cell_length_b                   12.015(5)
_cell_length_c                   21.266(9)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2047.4(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_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      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16535
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, hexane'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                5430
_reflns_number_total             8976
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt00724k2.cif
_cod_data_source_block           20140510heteroCu
_cod_depositor_comments
'Adding full bibliography for 7034575--7034576.cif.'
_cod_original_cell_volume        2047.4(15)
_cod_database_code               7034575