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_7133694
_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         'C58 H90 Ca N2 O Si2'
_chemical_formula_sum            'C58 H90 Ca N2 O Si2'
_chemical_formula_weight         927.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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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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;
X-Area Recipe 1.33.0.0 (STOE, 2015)
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X-Area WinXpose 2.0.22.0 (STOE, 2016)
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X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
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;
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 1.82, Darmstadt 2018
;
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 212 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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;
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            yellow
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_refine_ls_R_factor_all          0.0675
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_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^)+(0.0629P)^2^+1.7805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11636
_reflns_number_total             15576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03714f2.cif
_cod_data_source_block           AH982E
_cod_depositor_comments
'Adding full bibliography for 7133694--7133703.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133694
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              31933
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