A trinuclear chromium(iii) chlorocarbyne.
Kurogi, Takashi; Irifune, Keiichi; Enoki, Takahiro; Takai, Kazuhiko; Chemical communications (Cambridge, England) 57 (2021) 5199–5202; doi:10.1039/d1cc01514a

data_7128214
_publ_section_title
;
 A trinuclear chromium(iii) chlorocarbyne.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5199
_journal_page_last               5202
_journal_paper_doi               10.1039/d1cc01514a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25 H48 Cl7 Cr3 O6, 1.5(C5 H12)'
_chemical_formula_sum            'C32.5 H66 Cl7 Cr3 O6'
_chemical_formula_weight         957.00
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.435(3)
_cell_length_b                   12.435(3)
_cell_length_c                   15.058(4)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.7
_cell_volume                     2016.5(9)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
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'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16186
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1207P)^2^+0.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2594
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01514a2.cif
_cod_data_source_block           Cr3CClCl6thf6
_cod_depositor_comments
'Adding full bibliography for 7128214--7128217.cif.'
_cod_original_cell_volume        2016.5(11)
_cod_database_code               7128214
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.819
_olex2_submission_special_instructions 'No special instructions were received'