Experimental charge density distribution of non-coordinating sp3 carbanions in [Mg{(pz*)3C}2]
Daniel Kratzert; Dirk Leusser; Daniel Stern; Jens Meyer; Frank Breher; Dietmar Stalke; Chem.Commun. 47 (2011) 2931–; doi:10.1039/c0cc04688d

data_7106042
_publ_section_title
;
 Experimental charge density distribution of non-coordinating sp3
 carbanions in [Mg{(pz*)3C}2]
;
_journal_name_full               Chem.Commun.
_journal_page_first              2931
_journal_paper_doi               10.1039/c0cc04688d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H42 Mg N12'
_chemical_formula_weight         619.09
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.6329(10)
_cell_length_b                   10.6329(10)
_cell_length_c                   24.569(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      52.089
_cell_measurement_theta_min      2.761
_cell_volume                     2405.6(4)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      15(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6231
_diffrn_reflns_theta_max         52.45
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             990.0
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.016
_refine_ls_R_Fsqd_factor         0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                5594
_reflns_number_total             6231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04688D.TXT
_cod_data_source_block           MGPZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'RHOMBOHEDRAL' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7106042