Heterobimetallic M(II)/Ru(II) (M = Ni, Zn) complexes containing coordination and organometallic sites: Synthesis, characterization, luminescence and NLO properties
S.S. Chavan; B.G. Bharate; Inorganica Chimica Acta 394 (2013) 598–604; doi:10.1016/j.ica.2012.09.018

data_1512800
_publ_section_title
;
 Heterobimetallic M(II)/Ru(II) (M = Ni, Zn) complexes containing
 coordination and organometallic sites: Synthesis, characterization,
 luminescence and NLO properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1016/j.ica.2012.09.018
_journal_volume                  394
_journal_year                    2013
_chemical_formula_sum            'C67 H56 Cl N P4 Ru'
_chemical_formula_weight         1135.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                89.386(4)
_cell_angle_beta                 64.026(5)
_cell_angle_gamma                85.321(3)
_cell_formula_units_Z            4
_cell_length_a                   17.2447(7)
_cell_length_b                   18.3843(7)
_cell_length_c                   19.5940(11)
_cell_measurement_reflns_used    13839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4946
_cell_measurement_theta_min      3.0825
_cell_volume                     5563.7(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         19556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0446P)^2^+1.8749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                15266
_reflns_number_total             19556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-598-604.cif
_cod_data_source_block           shiu001
_cod_original_cell_volume        5563.7(4)
_cod_database_code               1512800