Isolation of two different Ni2Zn complexes with an unprecedented cocrystal formed by one of them and a "coordination positional isomer" of the other.
Das, Lakshmi Kanta; Biswas, Apurba; Gómez-García, Carlos J; Drew, Michael G. B.; Ghosh, Ashutosh; Inorganic chemistry 53 (2014) 434–445; doi:10.1021/ic402415b

data_4337593
_publ_section_title
;
 Isolation of two different Ni2Zn complexes with an unprecedented
 cocrystal formed by one of them and a &quot;coordination positional
 isomer&quot; of the other.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              434
_journal_page_last               445
_journal_paper_doi               10.1021/ic402415b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C36 H32 N6 Ni3 O4 S2'
_chemical_formula_weight         852.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 100.490(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.557(5)
_cell_length_b                   9.989(5)
_cell_length_c                   28.118(5)
_cell_measurement_reflns_used    39557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.65
_cell_volume                     3468(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39557
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+3.9201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                4427
_reflns_number_total             6391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402415b_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337593