Mononuclear calcium complex as effective catalyst for alkenes hydrogenation.
Shi, Xianghui; Hou, Cuiping; Zhao, Lanxiao; Deng, Peng; Cheng, Jianhua; Chemical communications (Cambridge, England) 56 (2020) 5162–5165; doi:10.1039/d0cc01745k

data_7126274
_publ_section_title
;
 Mononuclear calcium complex as effective catalyst for alkenes
 hydrogenation.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5162
_journal_page_last               5165
_journal_paper_doi               10.1039/d0cc01745k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C63 H93 B Ca N6 O'
_chemical_formula_sum            'C63 H93 B Ca N6 O'
_chemical_formula_weight         1001.32
_chemical_name_systematic        '[(TpAd,iPr)Ca(CH2CH2CH2CH2C6H5)(THP)]'
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                61.123(2)
_cell_angle_beta                 82.567(2)
_cell_angle_gamma                88.425(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5913(16)
_cell_length_b                   14.6823(16)
_cell_length_c                   15.1498(16)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.22
_cell_volume                     2815.9(5)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            13854
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.389
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.3376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7115
_reflns_number_total             9656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01745k2.cif
_cod_data_source_block           MA001
_cod_depositor_comments
'Adding full bibliography for 7126271--7126274.cif.'
_cod_database_code               7126274
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              5748