Two chromium(II) acetate complexes with N-heterocyclic carbene (NHC) coligands.
Heiser, Christian; Merzweiler, Kurt; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 811–815; doi:10.1107/S2056989024005796

data_2023186
_publ_section_title
;
 Two chromium(II) acetate complexes with N-heterocyclic carbene (NHC)
 coligands.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              811
_journal_page_last               815
_journal_paper_doi               10.1107/S2056989024005796
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '{Cr2 (C2 H3 O2)4 (C21 H24 N2)2]'
_chemical_formula_moiety         'C50 H60 Cr2 N4 O8'
_chemical_formula_sum            'C50 H60 Cr2 N4 O8'
_chemical_formula_weight         949.02
_chemical_name_systematic
Tetrakis(\m-acetato-\k^2^<i>O</i>:<i>O</i>')bis{[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene-\k<i>C</i>^2^]chromium(II)},
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                68.949(5)
_cell_angle_beta                 83.891(5)
_cell_angle_gamma                71.508(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3679(5)
_cell_length_b                   11.6127(8)
_cell_length_c                   13.8355(9)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      1.97
_cell_volume                     1189.90(14)
_computing_cell_refinement
;
X-Area Recipe (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-Area WinXpose (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
DIAMOND (Brandenburg, 2019)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8474
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.055
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2015)
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2894
_reflns_number_total             4174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2035.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2023185--2023186.cif.'
_cod_database_code               2023186
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              22644
_shelx_res_checksum              16050