CO reduction by calcium and ytterbium hydride complexes with a bulky monodentate carbazolyl ligand.
Hinz, Alexander; Winkler, Lucas; Sun, Xiaofei; Chemical communications (Cambridge, England) 60 (2024) 11291–11294; doi:10.1039/d4cc03714f

data_7133700
_publ_section_title
;
 CO reduction by calcium and ytterbium hydride complexes with a bulky
 monodentate carbazolyl ligand.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11291
_journal_page_last               11294
_journal_paper_doi               10.1039/d4cc03714f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C54 H71 Ca N, 2 (C6 H6)'
_chemical_formula_sum            'C66 H83 Ca N'
_chemical_formula_weight         930.41
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
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X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
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X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 EIGER4M
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_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      ' 1455 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_point_group_measured_fraction_full 0.973
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_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+0.4752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10810
_reflns_number_total             13326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH982G
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_cell_volume        2866.6(3)
_cod_database_code               7133700
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.883
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