GeCl<sub>x</sub>[Co(CO)<sub>3</sub>PR<sub>3</sub>]<sub>4-x</sub> (x = 0-3; R = <sup>n</sup>Pr, <sup>n</sup>Bu): from cobalt substituted germanes to novel binary cluster compounds.
Preißing, Lars; Behling, Elias; Schnepf, Andreas; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10789–10797; doi:10.1039/d1dt02016a

data_7707837
_publ_section_title
;
 GeCl<sub>x</sub>[Co(CO)<sub>3</sub>PR<sub>3</sub>]<sub>4-x</sub> (x =
 0-3; R = <sup>n</sup>Pr, <sup>n</sup>Bu): from cobalt substituted
 germanes to novel binary cluster compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10789
_journal_page_last               10797
_journal_paper_doi               10.1039/d1dt02016a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C8 Cl2 Co2 Ge O8'
_chemical_formula_sum            'C8 Cl2 Co2 Ge O8'
_chemical_formula_weight         485.43
_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_primary     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                80.878(2)
_cell_angle_beta                 76.060(2)
_cell_angle_gamma                84.991(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1988(2)
_cell_length_b                   9.3202(2)
_cell_length_c                   11.3401(2)
_cell_measurement_reflns_used    39463
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      45.3510
_cell_measurement_theta_min      2.1880
_cell_volume                     728.15(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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     -8.00  77.00   0.50   12.50    --    0.62  36.00   5.00  170
  2  \w    -75.00  10.00   0.50   12.50    --    0.62 -36.00-150.00  170
  3  \w    -53.00  31.00   0.50   12.50    --  -45.08  36.00   5.00  168
  4  \w   -121.00 -37.00   0.50   12.50    --  -45.08 -36.00-150.00  168
  5  \w     38.00 123.00   0.50   12.50    --   46.33  36.00   5.00  170
  6  \w    -30.00  20.00   0.50   12.50    --   46.33 -36.00-150.00  100
  7  \w    -55.00  29.00   0.50   12.50    --  -45.08  48.00  45.45  168
  8  \w    -87.00 -28.00   0.50   12.50    --  -45.08 116.00 107.95  118
  9  \w    -91.00 -33.00   0.50   12.50    --  -45.08 124.00  66.50  116
 10  \w    -89.00 -31.00   0.50   12.50    --  -45.08 121.00 153.51  116
 11  \w    -82.00 -23.00   0.50   12.50    --  -45.08 108.00 -42.63  118
 12  \w    -96.00 -40.00   0.50   12.50    --  -45.08 134.00  83.01  112
 13  \w    -60.00 -34.00   0.50   12.50    --  -45.08 -53.00  36.23   52
 14  \w    -96.00 -40.00   0.50   12.50    --  -45.08 134.00-107.98  112
 15  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00-148.65   54
 16  \w   -121.00 -37.00   0.50   12.50    --  -45.08 -37.00  90.00  168
 17  \w    -97.00 -41.00   0.50   12.50    --  -45.08 135.00 -51.20  112
 18  \w    -57.00 -31.00   0.50   12.50    --  -45.08 -60.00 118.69   52
 19  \w   -120.00 -36.00   0.50   12.50    --  -45.08 -41.00  31.70  168
 20  \w    -85.00 -26.00   0.50   12.50    --  -45.08 113.00 -46.40  118
 21  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -55.00 162.59   54
 22  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -54.00-116.32   54
 23  \w   -119.00 -36.00   0.50   12.50    --  -45.08 -45.00 168.66  166
 24  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -54.00  64.28   54
 25  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00-102.36   54
 26  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -55.00 -22.56   54
 27  \w   -100.00 -45.00   0.50   12.50    --  -45.08 140.00 176.11  110
 28  \w    -87.00 -28.00   0.50   12.50    --  -45.08 116.00   4.81  118
 29  \w   -121.00 -37.00   0.50   12.50    --  -45.08 -37.00 -30.00  168
 30  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00 150.00   72
 31  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00 120.00   72
 32  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00   0.00   72
 33  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00 -90.00   72
 34  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00  60.00   72
 35  \w    -12.00  39.00   0.50   12.50    --    0.62  57.00 120.00  102
 36  \w    -53.00  32.00   0.50   12.50    --  -45.08  37.00-120.00  170
 37  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00   0.59   54
 38  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00 -69.85   54
 39  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00 -43.49   54
 40  \w    -53.00   4.00   0.50   12.50    --  -45.08  37.00 120.00  114
 41  \w   -123.00 -37.00   0.50   12.50    --  -45.08 -19.00-120.00  172
 42  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00-123.59   54
 43  \w    -57.00  29.00   0.50   12.50    --  -45.08  57.00-120.00  172
 44  \w    -57.00 -31.00   0.50   12.50    --  -45.08 -60.00  40.96   52
 45  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -59.00-173.79   54
 46  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -56.00 129.40   54
 47  \w    -57.00 -31.00   0.50   12.50    --  -45.08 -60.00 152.94   52
 48  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -55.00  68.91   54
 49  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -58.00  11.16   54
 50  \w    -60.00 -33.00   0.50   12.50    --  -45.08 -56.00 -37.18   54
 51  \w    -59.00 -32.00   0.50   12.50    --  -45.08 -58.00 -94.41   54
 52  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00 -60.00   72
 53  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00  90.00   72
 54  \w    -31.00   5.00   0.50   12.50    --   46.33 -19.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0581542000
_diffrn_orient_matrix_UB_12      -0.0531036000
_diffrn_orient_matrix_UB_13      -0.0089506000
_diffrn_orient_matrix_UB_21      0.0549404000
_diffrn_orient_matrix_UB_22      -0.0555713000
_diffrn_orient_matrix_UB_23      0.0286611000
_diffrn_orient_matrix_UB_31      -0.0627138000
_diffrn_orient_matrix_UB_32      0.0069717000
_diffrn_orient_matrix_UB_33      0.0577705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.367
_diffrn_reflns_theta_min         2.216
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_description       irregular
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0279P)^2^+0.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9829
_reflns_number_total             12217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02016a2.cif
_cod_data_source_block           1007
_cod_depositor_comments
'Adding full bibliography for 7707835--7707841.cif.'
_cod_database_code               7707837
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C8Cl2Co2GeO8
_diffrn_oxdiff_digest_frames
;
01c5e2253e3e7f29acde9b4b0af2a04c3c053123914
;
_diffrn_oxdiff_digest_hkl
;
01ae4b997104f1bb68a062fec89180d692e601
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              48895
_shelx_hkl_checksum              3248
_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 3.521
_oxdiff_exptl_absorpt_empirical_full_min 0.756