Designing a heterotrinuclear CuII—NiII—CuIIcomplex from a mononuclear CuIISchiff base precursor with dicyanamide as a coligand: synthesis, crystal structure, thermal and photoluminescence properties
Hopa, Cigdem; Cokay, Ismail; Acta Crystallographica Section C Structural Chemistry 72 (2016) –; doi:10.1107/S205322961600944X

data_2020547
_publ_section_title
;
 Designing a heterotrinuclear CuII---NiII---CuIIcomplex from a mononuclear
 CuIISchiff base precursor with dicyanamide as a coligand: synthesis,
 crystal structure, thermal and photoluminescence properties
;
_journal_coeditor_code           LF3035
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322961600944X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 Ni (C2 N3)2 (C17 H16 N2 O2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C42 H44 Cu2 N10 Ni O6 S2'
_chemical_formula_sum            'C42 H44 Cu2 N10 Ni O6 S2'
_chemical_formula_weight         1034.78
_chemical_name_common            'Cu--Ni--Cu complex'
_chemical_name_systematic
;Bis(dicyanamido-1\k<i>N</i>^1^)bis(dimethyl
sulfoxide)-2\k<i>O</i>,3\k<i>O</i>-bis{\m-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2\k^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';1:3\k^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-dicopper(II)nickel(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.998(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.196(3)
_cell_length_b                   10.2943(15)
_cell_length_c                   22.347(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.1763
_cell_measurement_theta_min      4.6893
_cell_volume                     4373.0(11)
_computing_cell_refinement
;
APEX2 (Bruker 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and SHELXTL (Bruker, 2001)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII QUAZAR three-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 20
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+4.3048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6279
_reflns_number_total             7699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3035sup1.cif
_cod_data_source_block           I
_cod_database_code               2020547
_cod_database_fobs_code          2020547