Cr(i)Cl as well as Cr+are stabilised between two cyclic alkyl amino carbenes
Samuel, Prinson P.; Neufeld, Roman; Chandra Mondal, Kartik; Roesky, Herbert W.; Herbst-Irmer, Regine; Stalke, Dietmar; Demeshko, Serhiy; Meyer, Franc; Rojisha, Vallyanga Chalil; De, Susmita; Parameswaran, Pattiyil; Stückl, A. Claudia; Kaim, Wolfgang; Christian, Jonathan H.; Bindra, Jasleen K.; Dalal, Naresh S.; Chem. Sci. 6 (2015) 3148–; doi:10.1039/C5SC00646E

data_1518883
_publ_section_title
;
 Cr(i)Cl as well as Cr+are stabilised between two cyclic alkyl amino
 carbenes
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3148
_journal_paper_doi               10.1039/C5SC00646E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C40 H62 Cl2 Cr N2'
_chemical_formula_sum            'C40 H62 Cl2 Cr N2'
_chemical_formula_weight         693.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.958(3)
_cell_length_b                   10.973(2)
_cell_length_c                   22.073(5)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.350
_cell_measurement_theta_min      2.250
_cell_volume                     3885.7(14)
_computing_cell_refinement       'SAINT V8.27B'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.27B'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'SHELXP in SHELXTL-97'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.950
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0309P)^2^+4.0638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3517
_reflns_number_total             3982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00646e2.cif
_cod_data_source_block           CAAC-CrCl2_1
_cod_depositor_comments
'Adding full bibliography for 1518882--1518884.cif.'
_cod_database_code               1518883
_shelxl_version_number           2014-3
_shelx_res_checksum              8139