#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:10:22 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037876.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_7037876
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            'C8.5 H20 Mg O10.5'
_chemical_formula_weight         314.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.261(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0769(13)
_cell_length_b                   15.6680(8)
_cell_length_c                   9.2192(4)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      72.74
_cell_measurement_theta_min      3.55
_cell_volume                     2963.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4769
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.893
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0571
_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)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1829
_reflns_number_total             2818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04095g2.cif
_cod_data_source_block           cisMgdhbqH2O2
_cod_depositor_comments
'Adding full bibliography for 7037876--7037879.cif.'
_cod_original_formula_sum        'C8.50 H20 Mg O10.50'
_cod_database_code               7037876
_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.
;
_exptl_absorpt_special_details
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.000  0.028       564       172 ' '
   2  1.000  0.500  0.007       564       172 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-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
Mg1 Mg 0.81392(5) 0.92470(6) 0.26186(10) 0.0289(3) Uani 1 1 d . .
O3 O 0.90601(10) 0.89990(15) 0.4018(2) 0.0335(5) Uani 1 1 d . .
O2 O 0.76692(11) 0.91475(13) 0.4335(2) 0.0321(5) Uani 1 1 d . .
O1 O 0.79350(11) 0.79554(13) 0.2595(2) 0.0321(5) Uani 1 1 d . .
O4 O 0.87291(10) 0.91448(14) 0.1129(2) 0.0305(5) Uani 1 1 d . .
O5 O 0.73600(12) 0.95106(16) 0.0936(2) 0.0330(5) Uani 1 1 d . .
O6 O 0.83128(12) 1.05130(14) 0.3117(2) 0.0323(5) Uani 1 1 d D .
O1W O 0.92986(12) 0.86757(16) 0.7017(2) 0.0407(6) Uani 1 1 d . .
C4 C 0.95333(16) 0.9031(2) 0.3387(3) 0.0293(7) Uani 1 1 d . .
C3 C 0.73280(15) 0.8169(2) 0.5954(3) 0.0308(7) Uani 1 1 d . .
H3 H 0.7210 0.8603 0.6562 0.037 Uiso 1 1 calc R U
C2 C 0.75681(15) 0.8379(2) 0.4722(3) 0.0284(7) Uani 1 1 d . .
C1 C 0.77371(15) 0.7690(2) 0.3717(3) 0.0277(6) Uani 1 1 d . .
C6 C 0.93375(16) 0.90760(19) 0.1681(3) 0.0292(7) Uani 1 1 d . .
C5 C 1.01832(16) 0.9044(2) 0.4121(3) 0.0330(7) Uani 1 1 d . .
H5 H 1.0301 0.9031 0.5179 0.040 Uiso 1 1 calc R U
O2W O 0.66351(16) 0.8204(2) -0.0653(4) 0.0741(10) Uani 1 1 d . .
H62 H 0.838(2) 1.060(3) 0.4019(14) 0.064(10) Uiso 1 1 d D U
H61 H 0.8593(15) 1.064(3) 0.267(4) 0.064(10) Uiso 1 1 d D U
H5B H 0.712(3) 0.904(4) 0.041(6) 0.11(2) Uiso 1 1 d . .
H5A H 0.7394(19) 0.991(3) 0.044(4) 0.049(12) 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
O5 Mg1 O6 92.63(11) . .
O5 Mg1 O2 98.96(10) . .
O6 Mg1 O2 89.64(9) . .
O5 Mg1 O4 90.72(9) . .
O6 Mg1 O4 96.93(9) . .
O2 Mg1 O4 168.06(10) . .
O5 Mg1 O1 93.51(10) . .
O6 Mg1 O1 167.22(9) . .
O2 Mg1 O1 78.34(8) . .
O4 Mg1 O1 94.19(9) . .
O5 Mg1 O3 167.96(9) . .
O6 Mg1 O3 87.10(10) . .
O2 Mg1 O3 93.08(9) . .
O4 Mg1 O3 77.37(8) . .
O1 Mg1 O3 89.21(10) . .
O5 Mg1 C1 101.07(10) . .
O6 Mg1 C1 143.39(9) . .
O2 Mg1 C1 54.94(8) . .
O4 Mg1 C1 116.45(9) . .
O1 Mg1 C1 23.93(8) . .
O3 Mg1 C1 86.08(9) . .
O5 Mg1 C2 102.92(10) . .
O6 Mg1 C2 113.01(9) . .
O2 Mg1 C2 24.15(9) . .
O4 Mg1 C2 146.10(10) . .
O1 Mg1 C2 54.61(8) . .
O3 Mg1 C2 88.22(9) . .
C1 Mg1 C2 30.90(8) . .
O5 Mg1 C6 113.83(9) . .
O6 Mg1 C6 91.93(9) . .
O2 Mg1 C6 147.06(10) . .
O4 Mg1 C6 23.38(8) . .
O1 Mg1 C6 95.81(9) . .
O3 Mg1 C6 54.18(8) . .
C1 Mg1 C6 112.50(9) . .
C2 Mg1 C6 134.41(9) . .
C4 O3 Mg1 115.07(18) . .
C2 O2 Mg1 115.07(18) . .
C1 O1 Mg1 114.75(19) . .
C6 O4 Mg1 116.61(17) . .
O3 C4 C5 124.9(3) . .
O3 C4 C6 114.7(3) . .
C5 C4 C6 120.3(3) . .
C2 C3 C1 118.7(3) . 7_666
O2 C2 C3 124.3(3) . .
O2 C2 C1 114.8(2) . .
C3 C2 C1 120.9(3) . .
O2 C2 Mg1 40.78(13) . .
C3 C2 Mg1 164.1(2) . .
C1 C2 Mg1 74.29(16) . .
O1 C1 C3 124.1(3) . 7_666
O1 C1 C2 115.5(3) . .
C3 C1 C2 120.4(2) 7_666 .
O1 C1 Mg1 41.32(14) . .
C3 C1 Mg1 163.4(2) 7_666 .
C2 C1 Mg1 74.81(17) . .
O4 C6 C5 125.7(3) . 2_755
O4 C6 C4 115.1(2) . .
C5 C6 C4 119.3(3) 2_755 .
O4 C6 Mg1 40.01(12) . .
C5 C6 Mg1 165.5(2) 2_755 .
C4 C6 Mg1 75.11(17) . .
C6 C5 C4 120.2(3) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O5 2.026(3) .
Mg1 O6 2.050(2) .
Mg1 O2 2.056(2) .
Mg1 O4 2.059(2) .
Mg1 O1 2.068(2) .
Mg1 O3 2.106(2) .
Mg1 C1 2.844(3) .
Mg1 C2 2.852(3) .
Mg1 C6 2.863(3) .
O3 C4 1.266(3) .
O2 C2 1.288(4) .
O1 C1 1.271(3) .
O4 C6 1.271(4) .
C4 C5 1.382(4) .
C4 C6 1.533(4) .
C3 C2 1.384(4) .
C3 C1 1.393(4) 7_666
C2 C1 1.517(4) .
C1 C3 1.393(4) 7_666
C6 C5 1.382(4) 2_755
C5 C6 1.382(4) 2_755
