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_4131917
_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            'C30 H53 B Ca N6 O'
_chemical_formula_weight         564.67
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.3600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2039(17)
_cell_length_b                   12.3521(9)
_cell_length_c                   27.028(2)
_cell_measurement_reflns_used    667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      3.3345
_cell_volume                     7267.6(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.896
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
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_refine_diff_density_max         1.117
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_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         16634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0557P)^2^+4.9660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             16634
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5b_mo_bw382a_2_0m_sq
_cod_original_cell_volume        7267.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131917
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              62280
_shelx_hkl_checksum              47533
_shelx_fab_checksum              23188