A heterobimetallic cumulenic μ-carbido complex.
Hill, Anthony F.; Watson, Lachlan J.; Chemical communications (Cambridge, England) 56 (2020) 2356–2359; doi:10.1039/c9cc08172k

data_7125782
_publ_section_title
;
 A heterobimetallic cumulenic \m-carbido complex.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2356
_journal_page_last               2359
_journal_paper_doi               10.1039/c9cc08172k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C14 H10 O4 Re2 Se'
_chemical_formula_sum            'C14 H10 O4 Re2 Se'
_chemical_formula_weight         693.58
_chemical_properties_physical
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
_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
_audit_creation_date             2019-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-13 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.629(6)
_cell_angle_beta                 95.575(6)
_cell_angle_gamma                104.678(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4306(5)
_cell_length_b                   7.9327(6)
_cell_length_c                   13.4641(11)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3760
_cell_measurement_theta_min      4.3550
_cell_volume                     735.66(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -13.00  32.00   1.00  225.00    --   -8.38 -99.00-120.00   45
  2  \w    -46.00  37.00   1.00  225.00    --    8.77 -57.00  90.00   83
  3  \w    -32.00  83.00   1.00  225.00    --    8.77  19.00  90.00  115
  4  \w      2.00  48.00   1.00  225.00    --    8.77 -99.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266794000
_diffrn_orient_matrix_UB_12      0.0448693000
_diffrn_orient_matrix_UB_13      -0.0383358000
_diffrn_orient_matrix_UB_21      0.0510349000
_diffrn_orient_matrix_UB_22      0.0792110000
_diffrn_orient_matrix_UB_23      0.0393978000
_diffrn_orient_matrix_UB_31      0.0818518000
_diffrn_orient_matrix_UB_32      -0.0304844000
_diffrn_orient_matrix_UB_33      -0.0008539000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.367
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.131
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2329
_reflns_number_total             2872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08172k3.cif
_cod_data_source_block           Compound_6
_cod_depositor_comments
'Adding full bibliography for 7125781--7125782.cif.'
_cod_database_code               7125782
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C14 H10 O4 Re2 Se'
_chemical_oxdiff_usercomment     'benx/hex liq diff -20'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C5(H5), C8(H8), C9(H9), C6(H6), C10(H10), C11(H11),
 C12(H12), C7(H7)
;
_shelx_res_checksum              69667
_ins_header
;
TITL LJW-223-green-3_scale in P1 
REM P1 (#1 in standard setting)
CELL 0.71073   7.430555   7.932695  13.464079 103.6285  95.5750 104.6780
ZERR    2.00   0.000455   0.000552   0.001082   0.0064   0.0059   0.0057
LATT -1
SFAC C H O Se Re
UNIT 28.00 20.00 8.00 2.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.865