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_4131916
_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            'C62 H110 B2 Ca2 N12 O3'
_chemical_formula_weight         1173.39
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.691(2)
_cell_angle_beta                 80.461(2)
_cell_angle_gamma                80.899(2)
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_cell_length_b                   15.9075(15)
_cell_length_c                   19.5703(18)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.095
_cell_measurement_theta_min      2.215
_cell_volume                     3481.3(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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 0.999
_diffrn_measurement_device_type  'Smart Apex II Duo'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80717
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.068
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       column
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.464
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_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+1.5813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13114
_reflns_number_total             16576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12984_si_002.cif
_cod_data_source_block           5a_mo_BW382b_0mCili
_cod_database_code               4131916
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              4676
_shelx_hkl_checksum              98509