#------------------------------------------------------------------------------
#$Date: 2018-05-16 14:36:26 +0200 (Wed 16 de May de 2018) $
#$Revision: 207813 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/63/7046372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7046372
loop_
_publ_author_name
'Stuhl, Christoph'
'Anwander, Reiner'
_publ_section_title
;
 Dimethylmagnesium revisited
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT01542B
_journal_year                    2018
_chemical_formula_sum            'C2 H6 Mg'
_chemical_formula_weight         54.38
_chemical_name_common            Dimethylmagnesium
_chemical_name_systematic        'MgMe2, '
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-15 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8233(9)
_cell_length_b                   11.3102(17)
_cell_length_c                   5.4324(8)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.6025
_cell_volume                     357.79(9)
_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_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.997
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         3.603
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.4093
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       plate
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+0.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                275
_reflns_number_total             289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01542b2.cif
_cod_data_source_block           mo_CS220_1_0ma_1
_cod_database_code               7046372
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_file
;

    mo_CS220_1_0ma.res created by SHELXL-2014/7


TITL mo_CS220_1_0ma_a.res in Ibam
CELL 0.71073 5.8233 11.3102 5.4324 90.000 90.000 90.000
ZERR 4.00 0.0009 0.0017 0.0008 0.000 0.000 0.000
LATT 2
SYMM x, -y, -z+1/2
SYMM -x, y, -z+1/2
SYMM -x, -y, z
SFAC C H MG
UNIT 8 24 4
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -173.410
acta
SIZE 0.060 0.075 0.132
L.S. 10
FMAP 2
PLAN -2 0 0.00
BOND $H
EQIV $1 X ,Y, 1-Z

WGHT    0.033100    0.231700
FVAR       1.91032
MG1   3    0.500000    0.500000    0.750000    10.25000    0.02291    0.02130 =
         0.00709    0.00000    0.00000    0.00000
C1    1    0.288740    0.387034    0.500000    10.50000    0.03081    0.03006 =
         0.01343    0.00000    0.00000   -0.00949
H1    2    0.347297    0.311023    0.500000    10.50000    0.10384
H2    2    0.199850    0.382942    0.617455    11.00000    0.08557
HKLF 4 1 1 0 0 0 1 0 0 0 1

REM  mo_CS220_1_0ma_a.res in Ibam
REM R1 =  0.0246 for     275 Fo > 4sig(Fo)  and  0.0261 for all     289 data
REM     17 parameters refined using      0 restraints

END

WGHT      0.0341      0.1361

REM Highest difference peak  0.261,  deepest hole -0.116,  1-sigma level  0.047
Q1    1   0.6006  0.5560  0.5000  10.50000  0.05    0.26
Q2    1   0.1229  0.4261  0.5000  10.50000  0.05    0.24
;
_shelx_res_checksum              11646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.5000 0.5000 0.7500 0.0171(2) Uani 1 4 d S T P
C1 C 0.2887(2) 0.38703(13) 0.5000 0.0248(3) Uani 1 2 d S T P
H1 H 0.347(5) 0.311(2) 0.5000 0.104(11) Uiso 1 2 d S . P
H2 H 0.200(3) 0.3829(17) 0.617(2) 0.086(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0229(3) 0.0213(3) 0.0071(3) 0.000 0.000 0.000
C1 0.0308(7) 0.0301(7) 0.0134(5) 0.000 0.000 -0.0095(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Mg1 C1 110.23(7) . 10_656
C1 Mg1 C1 113.17(7) . 2_566
C1 Mg1 C1 105.12(4) 10_656 2_566
C1 Mg1 C1 105.12(4) . 9_666
C1 Mg1 C1 113.17(7) 10_656 9_666
C1 Mg1 C1 110.23(7) 2_566 9_666
C1 Mg1 Mg1 52.56(2) . 9_666
C1 Mg1 Mg1 127.44(2) 10_656 9_666
C1 Mg1 Mg1 127.44(2) 2_566 9_666
C1 Mg1 Mg1 52.56(2) 9_666 9_666
C1 Mg1 Mg1 127.44(2) . 9_667
C1 Mg1 Mg1 52.56(2) 10_656 9_667
C1 Mg1 Mg1 52.56(2) 2_566 9_667
C1 Mg1 Mg1 127.44(2) 9_666 9_667
Mg1 Mg1 Mg1 180.0 9_666 9_667
C1 Mg1 H2 20.8(4) . .
C1 Mg1 H2 106.2(4) 10_656 .
C1 Mg1 H2 95.8(5) 2_566 .
C1 Mg1 H2 123.7(3) 9_666 .
Mg1 Mg1 H2 71.8(3) 9_666 .
Mg1 Mg1 H2 108.2(3) 9_667 .
Mg1 C1 Mg1 74.88(4) . 9_666
Mg1 C1 H1 109.2(14) . .
Mg1 C1 H1 109.2(14) 9_666 .
Mg1 C1 H2 84.7(12) . .
Mg1 C1 H2 148.2(14) 9_666 .
H1 C1 H2 100.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 C1 2.2339(11) .
Mg1 C1 2.2339(11) 10_656
Mg1 C1 2.2339(11) 2_566
Mg1 C1 2.2339(11) 9_666
Mg1 Mg1 2.7162(4) 9_666
Mg1 Mg1 2.7162(4) 9_667
Mg1 H2 2.308(18) .
C1 Mg1 2.2339(11) 9_666
C1 H1 0.92(3) .
C1 H2 0.823(16) .
