A Singlet Biradicaloid Zinc Compound and Its Nonradical Counterpart
Amit Pratap Singh; Prinson P. Samuel; Herbert W. Roesky; Martin C. Schwarzer; Gernot Frenking; Navdeep S. Sidhu; Birger Dittrich; Journal of the American Chemical Society 135 (2013) 7324–7329; doi:10.1021/ja402351x

data_4119743
_publ_section_title
;
 A Singlet Biradicaloid Zinc Compound and Its Nonradical Counterpart
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7324
_journal_page_last               7329
_journal_paper_doi               10.1021/ja402351x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C40 H62 N2 Zn'
_chemical_formula_sum            'C40 H62 N2 Zn'
_chemical_formula_weight         636.31
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 105.9167(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1391(4)
_cell_length_b                   12.4748(4)
_cell_length_c                   12.3922(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.7865
_cell_volume                     1804.64(10)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v2009.11-0'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6020
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -1.2489718e-02
_diffrn_orient_matrix_UB_12      -3.8614854e-02
_diffrn_orient_matrix_UB_13      -7.3085509e-02
_diffrn_orient_matrix_UB_21      -8.1422471e-02
_diffrn_orient_matrix_UB_22      2.4887437e-02
_diffrn_orient_matrix_UB_23      -2.2897765e-02
_diffrn_orient_matrix_UB_31      2.3505438e-02
_diffrn_orient_matrix_UB_32      6.5691523e-02
_diffrn_orient_matrix_UB_33      -3.4286305e-02
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.093
_diffrn_reflns_theta_min         3.786
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.1710
_exptl_crystal_description       'small cube'
_exptl_crystal_F_000             692.0
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.1624P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3175
_reflns_number_total             3530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja402351x_si_002.cif
_cod_data_source_block           ap998
_cod_database_code               4119743
_shelxl_version_number           2012-9
_shelx_res_checksum              11261