#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/08/7150821.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_7150821
loop_
_publ_author_name
'Bernat, Virginie'
'André, Chantal'
'André-Barrès, Christiane'
_publ_section_title
;
 Weak chemiluminescence emission during base induced rearrangement of
 G-factors
;
_journal_issue                   3
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              454
_journal_page_last               457
_journal_paper_doi               10.1039/b715491g
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C22 H30 Mg O10'
_chemical_formula_weight         478.77
_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                97.164(8)
_cell_angle_beta                 94.153(8)
_cell_angle_gamma                116.289(8)
_cell_formula_units_Z            1
_cell_length_a                   8.279(3)
_cell_length_b                   8.724(3)
_cell_length_c                   9.245(4)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.801
_cell_measurement_theta_min      2.244
_cell_volume                     587.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker CCD 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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2627
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.25
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                936
_reflns_number_total             1656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715491g.txt
_cod_data_source_block           A
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H30 Mg1 O10'
_cod_database_code               7150821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5282(7) 0.7456(7) 0.9510(6) 0.0484(16) Uani 1 1 d . . .
H1A H 0.4817 0.8018 1.0234 0.073 Uiso 1 1 calc R . .
H1B H 0.6589 0.8189 0.9535 0.073 Uiso 1 1 calc R . .
H1C H 0.5077 0.6325 0.9746 0.073 Uiso 1 1 calc R . .
C2 C 0.4283(5) 0.7197(6) 0.7962(5) 0.0244(11) Uani 1 1 d . . .
C3 C 0.4996(7) 0.6292(7) 0.6809(7) 0.0466(15) Uani 1 1 d . . .
H3A H 0.4764 0.5151 0.7035 0.070 Uiso 1 1 calc R . .
H3B H 0.6308 0.7006 0.6838 0.070 Uiso 1 1 calc R . .
H3C H 0.4368 0.6148 0.5824 0.070 Uiso 1 1 calc R . .
C4 C 0.4649(6) 0.8938(6) 0.7539(5) 0.0223(11) Uani 1 1 d . . .
C5 C 0.3225(5) 0.9182(6) 0.6792(5) 0.0201(11) Uani 1 1 d . . .
C6 C 0.1339(6) 0.7914(6) 0.6664(5) 0.0199(11) Uani 1 1 d . . .
C7 C 0.0813(6) 0.6509(6) 0.7619(5) 0.0233(11) Uani 1 1 d . . .
C8 C 0.0633(6) 0.7411(6) 0.9128(5) 0.0328(13) Uani 1 1 d . . .
H8A H 0.0205 0.6563 0.9791 0.049 Uiso 1 1 calc R . .
H8B H -0.0242 0.7868 0.8968 0.049 Uiso 1 1 calc R . .
H8C H 0.1821 0.8366 0.9570 0.049 Uiso 1 1 calc R . .
C9 C -0.1009(6) 0.4941(6) 0.6974(5) 0.0322(12) Uani 1 1 d . . .
H9A H -0.0870 0.4332 0.6064 0.048 Uiso 1 1 calc R . .
H9B H -0.1926 0.5336 0.6759 0.048 Uiso 1 1 calc R . .
H9C H -0.1399 0.4151 0.7687 0.048 Uiso 1 1 calc R . .
C10 C 0.2270(6) 0.5961(6) 0.7911(5) 0.0255(11) Uani 1 1 d . . .
C11 C 0.3733(6) 1.0753(6) 0.6222(5) 0.0221(11) Uani 1 1 d . . .
H11 H 0.5003 1.1507 0.6349 0.026 Uiso 1 1 calc R . .
Mg1 Mg 0.0000 1.0000 0.5000 0.0255(6) Uani 1 2 d S . .
O1 O 0.6259(4) 1.0122(4) 0.7812(4) 0.0326(9) Uani 1 1 d . . .
O2 O 0.1866(4) 0.4481(4) 0.8159(4) 0.0389(10) Uani 1 1 d . . .
O3 O 0.0331(5) 0.9065(5) 0.2929(4) 0.0329(9) Uani 1 1 d . . .
H3O H 0.133(12) 0.900(10) 0.289(9) 0.13(4) Uiso 1 1 d . . .
H3P H -0.033(8) 0.798(8) 0.245(6) 0.06(2) Uiso 1 1 d . . .
O4 O 0.0084(4) 0.7994(4) 0.5897(3) 0.0265(8) Uani 1 1 d . . .
O5 O 0.2749(4) 1.1274(4) 0.5584(3) 0.0292(8) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C4 C2 C10 114.2(4) . . ?
C4 C2 C1 110.6(4) . . ?
C10 C2 C1 108.9(4) . . ?
C4 C2 C3 107.0(4) . . ?
C10 C2 C3 106.1(4) . . ?
C1 C2 C3 109.9(4) . . ?
O1 C4 C5 121.6(4) . . ?
O1 C4 C2 117.3(4) . . ?
C5 C4 C2 121.1(4) . . ?
C11 C5 C4 117.5(4) . . ?
C11 C5 C6 121.1(4) . . ?
C4 C5 C6 121.3(4) . . ?
O4 C6 C5 123.0(4) . . ?
O4 C6 C7 117.7(4) . . ?
C5 C6 C7 119.1(4) . . ?
C10 C7 C6 112.8(3) . . ?
C10 C7 C9 111.0(4) . . ?
C6 C7 C9 111.7(4) . . ?
C10 C7 C8 107.2(4) . . ?
C6 C7 C8 104.1(3) . . ?
C9 C7 C8 109.7(4) . . ?
O2 C10 C7 120.3(4) . . ?
O2 C10 C2 117.6(4) . . ?
C7 C10 C2 122.0(4) . . ?
O5 C11 C5 129.2(4) . . ?
O5 Mg1 O5 180.0 . 2_576 ?
O5 Mg1 O4 86.50(11) . . ?
O5 Mg1 O4 93.50(11) 2_576 . ?
O5 Mg1 O4 93.50(11) . 2_576 ?
O5 Mg1 O4 86.50(11) 2_576 2_576 ?
O4 Mg1 O4 180.00 . 2_576 ?
O5 Mg1 O3 90.04(14) . . ?
O5 Mg1 O3 89.96(14) 2_576 . ?
O4 Mg1 O3 93.29(13) . . ?
O4 Mg1 O3 86.71(13) 2_576 . ?
O5 Mg1 O3 89.96(14) . 2_576 ?
O5 Mg1 O3 90.04(14) 2_576 2_576 ?
O4 Mg1 O3 86.71(13) . 2_576 ?
O4 Mg1 O3 93.29(13) 2_576 2_576 ?
O3 Mg1 O3 180.0 . 2_576 ?
C6 O4 Mg1 131.2(3) . . ?
C11 O5 Mg1 127.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.538(6) . ?
C2 C4 1.519(6) . ?
C2 C10 1.525(6) . ?
C2 C3 1.551(6) . ?
C4 O1 1.255(5) . ?
C4 C5 1.433(6) . ?
C5 C11 1.426(6) . ?
C5 C6 1.445(6) . ?
C6 O4 1.248(5) . ?
C6 C7 1.524(6) . ?
C7 C10 1.501(6) . ?
C7 C9 1.530(6) . ?
C7 C8 1.565(6) . ?
C10 O2 1.239(5) . ?
C11 O5 1.242(5) . ?
Mg1 O5 2.034(3) . ?
Mg1 O5 2.034(3) 2_576 ?
Mg1 O4 2.053(3) . ?
Mg1 O4 2.053(3) 2_576 ?
Mg1 O3 2.072(4) . ?
Mg1 O3 2.072(4) 2_576 ?
