#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:01:45 +0300 (Fri, 06 May 2016) $
#$Revision: 182662 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224738.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_7224738
loop_
_publ_author_name
'Mu, Bao'
'Li, Chang-Xia'
'Song, Ming'
'Ren, Yan-Li'
'Huang, Ru-Dan'
_publ_section_title
;
 The electrochemical properties, nitrogen adsorption, and photocatalytic
 activities of three 3D metal--organic frameworks bearing the rigid
 terphenyl tetracarboxylates ligands
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3086
_journal_paper_doi               10.1039/C6CE00087H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H12 Mn O8'
_chemical_formula_sum            'C22 H12 Mn O8'
_chemical_formula_weight         459.26
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.987(1)
_cell_angle_beta                 81.807(2)
_cell_angle_gamma                79.391(1)
_cell_formula_units_Z            1
_cell_length_a                   4.8040(3)
_cell_length_b                   9.8809(7)
_cell_length_c                   10.0661(9)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.2
_cell_volume                     453.26(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9668
_diffrn_measured_fraction_theta_max 0.9668
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2689
_diffrn_reflns_theta_full        24.9983
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.9483
_refine_diff_density_min         -0.9052
_refine_diff_density_rms         0.1734
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             4.8575
_refine_ls_goodness_of_fit_ref   1.0052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0052
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1018P)²+0.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1085
_reflns_number_total             1544
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6ce00087h2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7224738--7224740.cif.'
_cod_database_code               7224738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 1.0 0.0 0.5 0.0197(4) Uani 1.000000 2 S T P
O1 O 0.6134(8) 0.0962(4) 0.6180(4) 0.0245(10) Uani 1.000000 1 . . .
O2 O 0.2380(9) -0.0252(5) 0.6766(4) 0.0303(11) Uani 1.000000 1 . . .
O3 O -0.4081(9) 0.6696(5) 0.5519(5) 0.0341(11) Uani 1.000000 1 . . .
H3 H -0.459(11) 0.7483(19) 0.505(6) 0.0511(17) Uiso 1.000000 1 GR . .
O4 O -0.0870(9) 0.7856(4) 0.6059(5) 0.0344(11) Uani 1.000000 1 . . .
C1 C 0.4308(12) 0.0306(6) 0.7070(6) 0.0240(14) Uani 1.000000 1 . . .
C2 C 0.6019(12) -0.1099(6) 0.9329(6) 0.0235(14) Uani 1.000000 1 . . .
H2 H 0.6675(12) -0.1829(6) 0.8873(6) 0.0282(16) Uiso 1.000000 1 R . .
C3 C 0.4583(12) 0.0183(6) 0.8604(6) 0.0220(13) Uani 1.000000 1 . . .
C4 C 0.3500(11) 0.1317(6) 0.9273(6) 0.0189(13) Uani 1.000000 1 . . .
C5 C 0.1937(12) 0.2711(6) 0.8555(6) 0.0233(14) Uani 1.000000 1 . . .
C6 C -0.0109(12) 0.2766(6) 0.7641(6) 0.0245(14) Uani 1.000000 1 . . .
H6 H -0.0606(12) 0.1933(6) 0.7540(6) 0.0294(17) Uiso 1.000000 1 R . .
C7 C -0.1391(12) 0.4078(7) 0.6886(6) 0.0250(14) Uani 1.000000 1 . . .
H7 H -0.2715(12) 0.4102(7) 0.6288(6) 0.0300(17) Uiso 1.000000 1 R . .
C8 C -0.0672(11) 0.5349(6) 0.7036(6) 0.0207(13) Uani 1.000000 1 . . .
C9 C 0.1314(13) 0.5309(6) 0.7966(6) 0.0264(14) Uani 1.000000 1 . . .
H9 H 0.1799(13) 0.6146(6) 0.8064(6) 0.0317(17) Uiso 1.000000 1 R . .
C10 C 0.2552(13) 0.4008(6) 0.8740(6) 0.0248(14) Uani 1.000000 1 . . .
H10 H 0.3784(13) 0.3994(6) 0.9378(6) 0.0297(17) Uiso 1.000000 1 R . .
C11 C -0.1861(13) 0.6734(6) 0.6175(6) 0.0263(14) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Mn1 O1 180.0 2_756 .
O2 Mn1 O1 91.13(15) 1_655 2_756
O2 Mn1 O1 91.13(15) 2_656 .
O2 Mn1 O1 88.87(15) 1_655 .
O2 Mn1 O1 88.87(15) 2_656 2_756
O2 Mn1 O2 180.0 2_656 1_655
O4 Mn1 O1 90.43(15) 1_645 .
O4 Mn1 O1 89.57(15) 1_645 2_756
O4 Mn1 O1 90.43(15) 2_666 2_756
O4 Mn1 O1 89.57(15) 2_666 .
O4 Mn1 O2 97.23(16) 1_645 2_656
O4 Mn1 O2 82.77(16) 2_666 2_656
O4 Mn1 O2 97.23(16) 2_666 1_655
O4 Mn1 O2 82.77(16) 1_645 1_655
O4 Mn1 O4 180.0 1_645 2_666
C1 O1 Mn1 127.5(4) . 2_756
C1 O2 Mn1 137.4(4) . 1_455
C11 O3 H3 109.5 . .
C11 O4 Mn1 154.5(5) . 2_666
O2 C1 O1 124.9(6) . .
C3 C1 O1 116.8(5) . .
C3 C1 O2 118.3(5) . .
C3 C2 H2 118.8(3) . .
C4 C2 H2 118.8(3) 2_657 .
C4 C2 C3 122.4(5) 2_657 .
C2 C3 C1 117.3(5) . .
C4 C3 C1 122.2(5) . .
C4 C3 C2 120.5(5) . .
C3 C4 C2 117.1(5) . 2_657
C5 C4 C2 119.9(5) . 2_657
C5 C4 C3 123.0(5) . .
C6 C5 C4 120.9(5) . .
C10 C5 C4 120.6(5) . .
C10 C5 C6 118.4(5) . .
H6 C6 C5 119.8(3) . .
C7 C6 C5 120.5(6) . .
C7 C6 H6 119.8(4) . .
H7 C7 C6 119.8(4) . .
C8 C7 C6 120.3(6) . .
C8 C7 H7 119.8(3) . .
C9 C8 C7 119.7(5) . .
C11 C8 C7 120.8(5) . .
C11 C8 C9 119.5(5) . .
H9 C9 C8 119.9(3) . .
C10 C9 C8 120.2(6) . .
C10 C9 H9 119.9(4) . .
C9 C10 C5 120.7(6) . .
H10 C10 C5 119.6(3) . .
H10 C10 C9 119.6(4) . .
O4 C11 O3 122.0(6) . .
C8 C11 O3 114.8(5) . .
C8 C11 O4 123.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.243(4) 2_756
Mn1 O1 2.243(4) .
Mn1 O2 2.188(4) 1_655
Mn1 O2 2.188(4) 2_656
Mn1 O4 2.215(4) 1_645
Mn1 O4 2.215(4) 2_666
O1 C1 1.303(7) .
O2 C1 1.267(7) .
O3 H3 0.8200 .
O3 C11 1.342(7) .
O4 C11 1.259(7) .
C1 C3 1.542(8) .
C2 H2 0.9300 .
C2 C3 1.410(8) .
C2 C4 1.417(8) 2_657
C3 C4 1.425(8) .
C4 C5 1.508(8) .
C5 C6 1.425(8) .
C5 C10 1.426(9) .
C6 H6 0.9300 .
C6 C7 1.414(8) .
C7 H7 0.9300 .
C7 C8 1.409(9) .
C8 C9 1.418(8) .
C8 C11 1.493(8) .
C9 H9 0.9300 .
C9 C10 1.407(8) .
C10 H10 0.9300 .
