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_4119745
_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         'C21 H31 N O2'
_chemical_formula_sum            'C21 H31 N O2'
_chemical_formula_weight         329.47
_chemical_name_common
'Cyclic alkylaminocarbene coordinated with CO2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX2 v2009.11-0 and SHELXL-2012'
_cell_angle_alpha                90
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5781(15)
_cell_length_b                   14.983(3)
_cell_length_c                   16.983(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1918.2(6)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_molecular_graphics    'ShelXle (Huebschle et al., 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35390
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.565
_diffrn_reflns_theta_min         3.943
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0457P)^2^+0.4673P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2670
_reflns_number_total             3439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja402351x_si_004.cif
_cod_data_source_block           caacco2
_cod_original_cell_volume        1918.2(7)
_cod_database_code               4119745
_shelxl_version_number           2012-9
_shelx_res_checksum              36182