#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/72/4077207.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_4077207
loop_
_publ_author_name
'Yang, Kuo-Ching'
'Chang, Chung-Cheng'
'Yeh, Charng-Sheng'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/om000735c
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C36 H48 O8 Mg2 Br2 '
_chemical_formula_sum            'C36 H48 Br2 Mg2 O8'
_chemical_formula_weight         817.19
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.79(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.436(5)
_cell_length_b                   15.918(5)
_cell_length_c                   12.271(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      8.88
_cell_volume                     2201.3(13)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2055
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       '12475( 315)'
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.14
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1313
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.060
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1313
_reflns_number_total             2040
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            om000735c.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

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      'C 2/m'
_cod_original_formula_sum        'C36 H48 O8 Mg2 Br2 '
_cod_database_code               4077207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,-z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_refinement_flags
_atom_site_type_symbol
Mg 0.39072(15) 0.00000 0.36202(13) 0.0442(10) Uani S Mg
Br 0.27810(8) 0.00000 0.16867(5) 0.0870(5) Uani S Br
O1 0.2897(4) 0.00000 0.4783(3) 0.065(3) Uani S O
O2 0.5618(3) 0.00000 0.3823(4) 0.074(3) Uani S O
O3 0.39668(24) 0.13205(18) 0.36766(22) 0.0606(16) Uani . O
C1 0.3312(5) 0.00000 0.5798(4) 0.046(3) Uani S C
C2 0.2451(4) 0.00000 0.6583(4) 0.041(3) Uani S C
C3 0.2838(6) 0.00000 0.7707(5) 0.070(4) Uani S C
C4 0.1962(8) 0.00000 0.8421(5) 0.097(6) Uani S C
C5 0.0801(8) 0.00000 0.7977(7) 0.097(6) Uani S C
C6 0.0437(6) 0.00000 0.6899(7) 0.087(5) Uani S C
C7 0.1256(5) 0.00000 0.6193(5) 0.060(4) Uani S C
C8 0.4803(6) 0.1786(4) 0.3187(6) 0.118(5) Uani . C
C9 0.4334(7) 0.2639(4) 0.2977(7) 0.151(7) Uani . C
C10 0.3234(6) 0.2673(4) 0.3382(7) 0.139(6) Uani . C
C11 0.2923(5) 0.1816(4) 0.3643(5) 0.101(4) Uani . C
C12 0.00000 0.1695(6) 0.00000 0.129(8) Uani S C
C13 0.1008(6) 0.2127(5) 0.0426(5) 0.126(5) Uani . C
C14 0.0992(5) 0.2970(5) 0.0404(5) 0.119(5) Uani . C
C15 0.00000 0.3389(6) 0.00000 0.115(7) Uani S C
H3 0.370 0.000 0.800 0.0833 Uiso S H
H4 0.219 0.000 0.922 0.1082 Uiso S H
H5 0.020 0.000 0.845 0.1082 Uiso S H
H6 -0.042 0.000 0.659 0.1009 Uiso S H
H7 0.098 0.000 0.539 0.0732 Uiso S H
H8a 0.558 0.180 0.367 0.1348 Uiso . H
H8b 0.494 0.153 0.251 0.1348 Uiso . H
H9a 0.423 0.278 0.220 0.1604 Uiso . H
H9b 0.489 0.306 0.335 0.1604 Uiso . H
H10a 0.331 0.303 0.404 0.1477 Uiso . H
H10b 0.263 0.293 0.284 0.1477 Uiso . H
H11a 0.227 0.161 0.308 0.1150 Uiso . H
H11b 0.262 0.179 0.434 0.1150 Uiso . H
H12 0.000 0.107 0.000 0.1395 Uiso S H
H13 0.173 0.183 0.075 0.1379 Uiso . H
H14 0.171 0.330 0.070 0.1297 Uiso . H
H15 0.000 0.402 0.000 0.1237 Uiso S H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
Mg 0.042 0.036 'International Tables Vol. IV Table 2.2B'
Br -0.374 2.456 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 0
0 0 0
0 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Br Mg O1 114.45(14)
Br Mg O2 118.02(17)
Br Mg O3 92.28(9)
Br Mg O3a 92.28(9)
O1 Mg O2 127.52(21)
O1 Mg O3 89.76(9)
O1 Mg O3a 89.76(9)
O2 Mg O3 88.24(9)
O2 Mg O3a 88.24(9)
O3 Mg O3a 175.18(14)
Mg O1 C1 123.1(4)
Mg O2 C1b 165.5(4)
Mg O3 C8 121.8(3)
Mg O3 C11 122.0(3)
C8 O3 C11 108.6(4)
O1 C1 O2b 123.9(5)
O1 C1 C2 117.6(5)
O2b C1 C2 118.6(5)
C1 C2 C3 120.9(5)
C1 C2 C7 120.2(5)
C3 C2 C7 118.9(5)
C2 C3 C4 118.2(6)
C3 C4 C5 119.6(6)
C4 C5 C6 121.8(7)
C5 C6 C7 119.9(7)
C2 C7 C6 121.6(6)
O3 C8 C9 107.7(5)
C8 C9 C10 106.9(5)
C9 C10 C11 107.6(5)
O3 C11 C10 106.8(5)
C13 C12 C13c 119.6(7)
C12 C13 C14 119.2(6)
C13 C14 C15 120.9(6)
C14 C15 C14c 120.2(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mg Br 2.4997(20)
Mg O1 1.983(4)
Mg O2 1.930(4)
Mg O3 2.104(3)
Mg O3a 2.104(3)
O1 C1 1.255(7)
O2 C1b 1.233(7)
O3 C8 1.422(6)
O3 C11 1.425(6)
C1 O2b 1.233(7)
C1 C2 1.490(7)
C2 C3 1.374(7)
C2 C7 1.370(8)
C3 C4 1.439(10)
C4 C5 1.347(13)
C5 C6 1.318(12)
C6 C7 1.380(8)
C8 C9 1.465(8)
C9 C10 1.430(10)
C10 C11 1.458(9)
C12 C13 1.367(9)
C12 C13c 1.367(9)
C13 C14 1.343(11)
C14 C15 1.336(8)
C15 C14c 1.336(8)
