Dimethylcalcium.
Wolf, Benjamin M.; Stuhl, Christoph; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Journal of the American Chemical Society 140 (2018) 2373–2383; doi:10.1021/jacs.7b12984

data_4131915
_publ_section_title
;
 Dimethylcalcium.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2373
_journal_page_last               2383
_journal_paper_doi               10.1021/jacs.7b12984
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C55 H88 B2 Ca N12'
_chemical_formula_weight         979.07
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.07(2)
_cell_angle_beta                 95.89(2)
_cell_angle_gamma                99.030(15)
_cell_formula_units_Z            2
_cell_length_a                   11.864(9)
_cell_length_b                   12.059(9)
_cell_length_c                   20.598(17)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.850
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_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.723
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.160
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_refine_diff_density_max         0.234
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10527
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_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0413P)^2^+1.3623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              92345
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