A monomeric three-coordinate magnesium bis(amide)
Kennedy, Alan R.; Mulvey, Robert E.; Schulte, J. Hilko; Acta Crystallographica Section C 57 (2001) 1288–1289; doi:10.1107/S0108270101014408

data_2012356
_publ_section_title
;
 A monomeric three-coordinate magnesium bis(amide)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1288
_journal_page_last               1289
_journal_paper_doi               10.1107/S0108270101014408
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mg (C4 H10 O) (C15 H26 N Si)2]'
_chemical_formula_moiety         'C34 H62 Mg N2 O Si2'
_chemical_formula_sum            'C34 H62 Mg N2 O Si2'
_chemical_formula_weight         595.35
_chemical_name_systematic
;(diethyl
 ether-O)bis[2,6-diisopropyl-N-(trimethylsilyl)aniline-N]magnesium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.900(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.359(2)
_cell_length_b                   18.443(3)
_cell_length_c                   16.984(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      18.52
_cell_measurement_theta_min      15.69
_cell_volume                     3788.1(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR (Altomare et al., 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9082
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        .87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .44
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                5523
_reflns_number_total             8689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012356
_cod_database_fobs_code          2012356