Synthesis of Potassium−Magnesium Ate Complexes with a Bulky Diamido Ligand
Pi, Chengfu; Wan, Li; Gu, Yingying; Wu, Haoyu; Wang, Chengxi; Zheng, Wenjun; Weng, Linhong; Chen, Zhenxia; Yang, Xiaodian; Wu, Limin; Organometallics 28 (2009) 5281–; doi:10.1021/om900532v

data_4069956
_publ_section_title
;
 Synthesis of Potassium&#x2212;Magnesium Ate Complexes with a Bulky
 Diamido Ligand
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5281
_journal_paper_doi               10.1021/om900532v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C55 H87 K2 Mg N4 Si2'
_chemical_formula_weight         962.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.883(2)
_cell_angle_beta                 100.717(2)
_cell_angle_gamma                93.795(2)
_cell_formula_units_Z            4
_cell_length_a                   13.0793(16)
_cell_length_b                   18.673(2)
_cell_length_c                   23.230(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.657
_cell_measurement_theta_min      2.301
_cell_volume                     5543.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29911
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         21330
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+1.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                15335
_reflns_number_total             21330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900532v_si_003.cif
_cod_data_source_block           090611pi_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5543.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069956