#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:10:22 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037878.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_7037878
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Dharma, A. David'
'Dyett, Brendan'
'Hudson, Timothy A.'
'Maynard-Casely, Helen'
'Kingsbury, Christopher J.'
'McCormick, Laura J.'
'Robson, Richard'
'Sutton, Ashley L.'
'White, Keith F.'
_publ_section_title
;
 An indirect generation of 1D M(II)-2,5-dihydroxybenzoquinone coordination
 polymers, their structural rearrangements and generation of materials
 with a high affinity for H2, CO2 and CH4.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1339
_journal_page_last               1344
_journal_paper_doi               10.1039/c5dt04095g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C6 H6 Mg O6'
_chemical_formula_weight         198.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.777(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8276(7)
_cell_length_b                   7.6461(7)
_cell_length_c                   7.8635(7)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      74.656
_cell_measurement_theta_min      6.099
_cell_volume                     378.50(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_min         6.104
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0424
_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)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                335
_reflns_number_total             379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04095g2.cif
_cod_data_source_block           transMgdhbqH2O2
_cod_depositor_comments
'Adding full bibliography for 7037876--7037879.cif.'
_cod_database_code               7037878
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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 0.5000 0.0208(5) Uani 1 4 d S T P
O2 O 0.4992(2) 0.6721(2) 0.70108(18) 0.0225(5) Uani 1 1 d . . .
O1 O 0.1735(4) 0.5000 0.3885(3) 0.0299(7) Uani 1 2 d S T P
C1 C 0.4993(3) 0.6001(3) 0.8466(3) 0.0202(6) Uani 1 1 d . . .
C2 C 0.5000 0.6914(4) 1.0000 0.0213(7) Uani 1 2 d S T P
H005 H 0.5000 0.8156 1.0000 0.026 Uiso 1 2 calc R U P
H1 H 0.093(4) 0.410(4) 0.356(4) 0.039(8) Uiso 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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
O1 Mg1 O1 180.0 5_666 .
O1 Mg1 O2 90.15(7) 5_666 5_666
O1 Mg1 O2 89.85(7) . 5_666
O1 Mg1 O2 89.85(7) 5_666 .
O1 Mg1 O2 90.15(7) . .
O2 Mg1 O2 180.0 5_666 .
O1 Mg1 O2 89.85(7) 5_666 6_565
O1 Mg1 O2 90.15(7) . 6_565
O2 Mg1 O2 100.53(8) 5_666 6_565
O2 Mg1 O2 79.47(8) . 6_565
O1 Mg1 O2 90.15(7) 5_666 2_656
O1 Mg1 O2 89.85(7) . 2_656
O2 Mg1 O2 79.47(8) 5_666 2_656
O2 Mg1 O2 100.53(8) . 2_656
O2 Mg1 O2 180.0 6_565 2_656
O1 Mg1 C1 89.72(8) 5_666 .
O1 Mg1 C1 90.28(7) . .
O2 Mg1 C1 155.94(7) 5_666 .
O2 Mg1 C1 24.06(7) . .
O2 Mg1 C1 55.41(6) 6_565 .
O2 Mg1 C1 124.59(6) 2_656 .
O1 Mg1 C1 90.28(8) 5_666 5_666
O1 Mg1 C1 89.72(8) . 5_666
O2 Mg1 C1 24.06(7) 5_666 5_666
O2 Mg1 C1 155.94(7) . 5_666
O2 Mg1 C1 124.59(6) 6_565 5_666
O2 Mg1 C1 55.41(6) 2_656 5_666
C1 Mg1 C1 180.0 . 5_666
O1 Mg1 C1 89.72(8) 5_666 6_565
O1 Mg1 C1 90.28(8) . 6_565
O2 Mg1 C1 124.59(6) 5_666 6_565
O2 Mg1 C1 55.41(6) . 6_565
O2 Mg1 C1 24.06(7) 6_565 6_565
O2 Mg1 C1 155.94(7) 2_656 6_565
C1 Mg1 C1 31.35(9) . 6_565
C1 Mg1 C1 148.65(9) 5_666 6_565
O1 Mg1 C1 90.28(8) 5_666 2_656
O1 Mg1 C1 89.72(7) . 2_656
O2 Mg1 C1 55.41(6) 5_666 2_656
O2 Mg1 C1 124.59(6) . 2_656
O2 Mg1 C1 155.94(7) 6_565 2_656
O2 Mg1 C1 24.06(7) 2_656 2_656
C1 Mg1 C1 148.65(10) . 2_656
C1 Mg1 C1 31.35(9) 5_666 2_656
C1 Mg1 C1 180.0 6_565 2_656
C1 O2 Mg1 114.55(14) . .
Mg1 O1 H1 126.5(19) . .
O2 C1 C2 124.2(2) . .
O2 C1 C1 115.71(12) . 6_565
C2 C1 C1 120.09(15) . 6_565
O2 C1 Mg1 41.39(9) . .
C2 C1 Mg1 165.58(18) . .
C1 C1 Mg1 74.33(5) 6_565 .
C1 C2 C1 119.8(3) 2_657 .
C1 C2 H005 120.1 2_657 .
C1 C2 H005 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.056(2) 5_666
Mg1 O1 2.056(2) .
Mg1 O2 2.0590(14) 5_666
Mg1 O2 2.0590(14) .
Mg1 O2 2.0590(14) 6_565
Mg1 O2 2.0590(14) 2_656
Mg1 C1 2.833(2) .
Mg1 C1 2.833(2) 5_666
Mg1 C1 2.833(2) 6_565
Mg1 C1 2.833(2) 2_656
O2 C1 1.270(3) .
O1 H1 0.86(3) .
C1 C2 1.392(3) .
C1 C1 1.531(5) 6_565
C2 C1 1.392(3) 2_657
C2 H005 0.9500 .
