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_7126271
_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         "'C120 H174 B2 Ca2 N12 O2"
_chemical_formula_sum            'C120 H174 B2 Ca2 N12 O2'
_chemical_formula_weight         1918.48
_chemical_name_common            '[(TpAd,iPr)Ca(p-CH2C6H4CH3)(THF)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                90
_cell_angle_beta                 90.580(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.552(3)
_cell_length_b                   15.578(3)
_cell_length_c                   45.215(10)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      2.28
_cell_volume                     10954(4)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2018/2)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1639
_diffrn_reflns_av_unetI/netI     0.2220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            53094
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.383
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.961
_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            Pale-yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             4176
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         19243
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2307
_refine_ls_R_factor_gt           0.0911
_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^)+(0.0952P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7587
_reflns_number_total             19243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01745k2.cif
_cod_data_source_block           C157
_cod_depositor_comments
'Adding full bibliography for 7126271--7126274.cif.'
_cod_original_cell_volume        10953(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7126271
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              49651