#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202156.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_7202156
loop_
_publ_author_name
'Wang, Hong'
'Wang, Yao-Yu'
'Yang, Guo-Ping'
'Wang, Cui-Juan'
'Wen, Gui-Lin'
'Shi, Qi-Zhen'
'Batten, Stuart R.'
_publ_section_title
;
 A series of intriguing metal--organic frameworks with
 3,3′,4,4′- benzophenonetetracarboxylic acid: structural
 adjustment and pH-dependence
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1583
_journal_paper_doi               10.1039/b805727c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C14.5 H16 Mn N O8'
_chemical_formula_weight         387.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9854(15)
_cell_length_b                   6.1864(6)
_cell_length_c                   16.4143(16)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.54
_cell_volume                     1583.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7645
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2158
_reflns_number_total             2831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805727c.txt
_cod_data_source_block           4
_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 2.4.1 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      P2/c
_cod_original_formula_sum        'C14.50 H16 Mn N O8'
_cod_database_code               7202156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.62568(2) 0.56225(7) 0.83116(3) 0.02599(17) Uani 1 1 d . . .
N1 N 0.74505(15) 0.3845(4) 0.90496(16) 0.0337(6) Uani 1 1 d . . .
O1 O 0.61339(16) 0.7461(4) 0.94052(16) 0.0436(6) Uani 1 1 d D . .
O2 O 0.54241(14) 0.3086(4) 0.85939(15) 0.0403(6) Uani 1 1 d D . .
O3 O 0.5000 0.7347(5) 0.7500 0.0290(7) Uani 1 2 d SD . .
O4 O 0.70350(11) 0.8097(3) 0.79777(13) 0.0354(5) Uani 1 1 d . . .
O5 O 0.61772(11) 0.9583(3) 0.68633(13) 0.0326(5) Uani 1 1 d . . .
O6 O 0.62578(12) 1.4120(3) 0.71555(13) 0.0324(5) Uani 1 1 d . . .
O7 O 0.64787(14) 1.4506(4) 0.58801(14) 0.0473(6) Uani 1 1 d . . .
O8 O 1.0000 0.7697(5) 0.7500 0.0570(11) Uani 1 2 d S . .
O9 O 0.45154(15) 0.2122(5) 0.47140(15) 0.0438(6) Uani 1 1 d D . .
C1 C 0.76382(16) 1.0678(4) 0.72312(17) 0.0227(6) Uani 1 1 d . . .
C2 C 0.84422(17) 0.9769(5) 0.74403(18) 0.0277(7) Uani 1 1 d . . .
H2A H 0.8506 0.8398 0.7678 0.033 Uiso 1 1 calc R . .
C3 C 0.91653(16) 1.0857(4) 0.73039(18) 0.0255(7) Uani 1 1 d . . .
C4 C 0.90683(18) 1.2893(5) 0.69427(19) 0.0312(7) Uani 1 1 d . . .
H4 H 0.9545 1.3644 0.6855 0.037 Uiso 1 1 calc R . .
C5 C 0.82621(17) 1.3804(5) 0.67141(19) 0.0291(7) Uani 1 1 d . . .
H5 H 0.8198 1.5157 0.6461 0.035 Uiso 1 1 calc R . .
C6 C 0.75457(16) 1.2724(5) 0.68567(17) 0.0246(6) Uani 1 1 d . . .
C7 C 0.66884(17) 1.3856(5) 0.66131(18) 0.0261(7) Uani 1 1 d . . .
C8 C 0.68790(17) 0.9373(5) 0.73648(19) 0.0269(7) Uani 1 1 d . . .
C9 C 1.0000 0.9660(7) 0.7500 0.0341(11) Uani 1 2 d S . .
C10 C 0.82251(19) 0.4588(6) 0.9031(2) 0.0460(9) Uani 1 1 d . . .
H10 H 0.8264 0.5874 0.8748 0.055 Uiso 1 1 calc R . .
C11 C 0.8974(2) 0.3559(6) 0.9407(2) 0.0523(10) Uani 1 1 d . . .
H11 H 0.9499 0.4141 0.9363 0.063 Uiso 1 1 calc R . .
C12 C 0.8952(2) 0.1683(6) 0.9846(2) 0.0449(9) Uani 1 1 d . . .
C13 C 0.8150(2) 0.0906(6) 0.9865(2) 0.0529(10) Uani 1 1 d . . .
H13 H 0.8095 -0.0359 1.0155 0.064 Uiso 1 1 calc R . .
C14 C 0.7430(2) 0.1995(6) 0.9456(2) 0.0466(9) Uani 1 1 d . . .
H14 H 0.6897 0.1402 0.9464 0.056 Uiso 1 1 calc R . .
C15 C 0.9763(2) 0.0525(7) 1.0288(2) 0.0600(11) Uani 1 1 d . . .
H15A H 1.0139 0.1558 1.0633 0.072 Uiso 1 1 calc R . .
H15B H 0.9612 -0.0567 1.0655 0.072 Uiso 1 1 calc R . .
H1B H 0.632(3) 0.682(7) 0.9872(16) 0.098(18) Uiso 1 1 d D . .
H2B H 0.542(3) 0.262(6) 0.9080(12) 0.078(15) Uiso 1 1 d D . .
H1C H 0.5634(13) 0.764(7) 0.950(3) 0.083(15) Uiso 1 1 d D . .
H2C H 0.4908(11) 0.324(8) 0.834(2) 0.099(17) Uiso 1 1 d D . .
H9C H 0.431(2) 0.114(5) 0.436(2) 0.072(14) Uiso 1 1 d D . .
H9B H 0.425(3) 0.320(5) 0.446(3) 0.092(17) Uiso 1 1 d D . .
H3WA H 0.529(2) 0.817(5) 0.725(2) 0.060(12) Uiso 1 1 d 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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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
O6 Mn1 O4 88.26(8) 1_545 . ?
O6 Mn1 O1 172.44(9) 1_545 . ?
O4 Mn1 O1 89.99(9) . . ?
O6 Mn1 O2 89.69(9) 1_545 . ?
O4 Mn1 O2 177.31(9) . . ?
O1 Mn1 O2 91.81(9) . . ?
O6 Mn1 N1 95.67(8) 1_545 . ?
O4 Mn1 N1 90.88(8) . . ?
O1 Mn1 N1 91.71(10) . . ?
O2 Mn1 N1 91.07(9) . . ?
O6 Mn1 O3 82.09(7) 1_545 . ?
O4 Mn1 O3 90.16(8) . . ?
O1 Mn1 O3 90.56(8) . . ?
O2 Mn1 O3 87.82(8) . . ?
N1 Mn1 O3 177.50(9) . . ?
C10 N1 C14 115.8(3) . . ?
C10 N1 Mn1 119.5(2) . . ?
C14 N1 Mn1 124.5(2) . . ?
Mn1 O1 H1B 115(3) . . ?
Mn1 O1 H1C 118(3) . . ?
H1B O1 H1C 94(4) . . ?
Mn1 O2 H2B 125(3) . . ?
Mn1 O2 H2C 113(3) . . ?
H2B O2 H2C 107(4) . . ?
Mn1 O3 Mn1 127.31(13) 2_656 . ?
Mn1 O3 H3WA 118(3) 2_656 . ?
Mn1 O3 H3WA 93(2) . . ?
C8 O4 Mn1 129.37(18) . . ?
C7 O6 Mn1 143.71(18) . 1_565 ?
H9C O9 H9B 98(4) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C8 118.8(2) . . ?
C6 C1 C8 122.3(2) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C9 123.5(3) . . ?
C2 C3 C9 117.2(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 117.7(3) . . ?
C1 C6 C7 122.5(2) . . ?
O7 C7 O6 125.0(3) . . ?
O7 C7 C6 116.3(3) . . ?
O6 C7 C6 118.7(3) . . ?
O5 C8 O4 125.8(3) . . ?
O5 C8 C1 119.0(3) . . ?
O4 C8 C1 115.2(2) . . ?
O8 C9 C3 119.62(18) . 2_756 ?
O8 C9 C3 119.62(18) . . ?
C3 C9 C3 120.8(4) 2_756 . ?
N1 C10 C11 123.6(3) . . ?
N1 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 116.1(3) . . ?
C11 C12 C15 122.2(3) . . ?
C13 C12 C15 121.8(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N1 C14 C13 123.8(3) . . ?
N1 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C15 C15 C12 113.8(4) 3_757 . ?
C15 C15 H15A 108.8 3_757 . ?
C12 C15 H15A 108.8 . . ?
C15 C15 H15B 108.8 3_757 . ?
C12 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
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
Mn1 O6 2.113(2) 1_545 ?
Mn1 O4 2.119(2) . ?
Mn1 O1 2.170(2) . ?
Mn1 O2 2.173(2) . ?
Mn1 N1 2.304(2) . ?
Mn1 O3 2.4037(14) . ?
N1 C10 1.328(4) . ?
N1 C14 1.328(4) . ?
O1 H1B 0.856(10) . ?
O1 H1C 0.851(10) . ?
O2 H2B 0.849(10) . ?
O2 H2C 0.845(10) . ?
O3 Mn1 2.4037(14) 2_656 ?
O3 H3WA 0.853(10) . ?
O4 C8 1.260(3) . ?
O5 C8 1.245(3) . ?
O6 C7 1.249(3) . ?
O6 Mn1 2.113(2) 1_565 ?
O7 C7 1.243(3) . ?
O8 C9 1.215(5) . ?
O9 H9C 0.853(10) . ?
O9 H9B 0.851(10) . ?
C1 C2 1.376(4) . ?
C1 C6 1.401(4) . ?
C1 C8 1.513(4) . ?
C2 C3 1.397(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(4) . ?
C3 C9 1.498(3) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.513(4) . ?
C9 C3 1.498(3) 2_756 ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 C15 1.520(4) . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C15 1.484(7) 3_757 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Mn1 N1 C10 83.3(3) 1_545 . . . ?
O4 Mn1 N1 C10 -5.1(3) . . . . ?
O1 Mn1 N1 C10 -95.1(3) . . . . ?
O2 Mn1 N1 C10 173.1(3) . . . . ?
O3 Mn1 N1 C10 109.5(16) . . . . ?
O6 Mn1 N1 C14 -91.5(3) 1_545 . . . ?
O4 Mn1 N1 C14 -179.8(3) . . . . ?
O1 Mn1 N1 C14 90.2(3) . . . . ?
O2 Mn1 N1 C14 -1.7(3) . . . . ?
O3 Mn1 N1 C14 -65.2(17) . . . . ?
O6 Mn1 O3 Mn1 55.64(6) 1_545 . . 2_656 ?
O4 Mn1 O3 Mn1 143.86(6) . . . 2_656 ?
O1 Mn1 O3 Mn1 -126.14(7) . . . 2_656 ?
O2 Mn1 O3 Mn1 -34.36(7) . . . 2_656 ?
N1 Mn1 O3 Mn1 29.3(17) . . . 2_656 ?
O6 Mn1 O4 C8 60.3(3) 1_545 . . . ?
O1 Mn1 O4 C8 -112.4(3) . . . . ?
O2 Mn1 O4 C8 20(2) . . . . ?
N1 Mn1 O4 C8 155.9(3) . . . . ?
O3 Mn1 O4 C8 -21.8(2) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C8 C1 C2 C3 177.6(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 C9 -175.9(2) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C9 C3 C4 C5 174.2(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C8 C1 C6 C5 -176.9(3) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C8 C1 C6 C7 4.5(4) . . . . ?
Mn1 O6 C7 O7 -115.9(3) 1_565 . . . ?
Mn1 O6 C7 C6 62.2(4) 1_565 . . . ?
C5 C6 C7 O7 54.0(4) . . . . ?
C1 C6 C7 O7 -127.4(3) . . . . ?
C5 C6 C7 O6 -124.2(3) . . . . ?
C1 C6 C7 O6 54.4(4) . . . . ?
Mn1 O4 C8 O5 8.1(4) . . . . ?
Mn1 O4 C8 C1 -169.60(17) . . . . ?
C2 C1 C8 O5 -145.5(3) . . . . ?
C6 C1 C8 O5 30.6(4) . . . . ?
C2 C1 C8 O4 32.3(4) . . . . ?
C6 C1 C8 O4 -151.6(3) . . . . ?
C4 C3 C9 O8 -151.3(2) . . . . ?
C2 C3 C9 O8 23.8(3) . . . . ?
C4 C3 C9 C3 28.7(2) . . . 2_756 ?
C2 C3 C9 C3 -156.2(3) . . . 2_756 ?
C14 N1 C10 C11 -0.5(5) . . . . ?
Mn1 N1 C10 C11 -175.7(3) . . . . ?
N1 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C10 C11 C12 C15 -178.5(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C15 C12 C13 C14 -179.8(3) . . . . ?
C10 N1 C14 C13 2.3(5) . . . . ?
Mn1 N1 C14 C13 177.2(3) . . . . ?
C12 C13 C14 N1 -2.2(6) . . . . ?
C11 C12 C15 C15 -70.7(6) . . . 3_757 ?
C13 C12 C15 C15 109.3(5) . . . 3_757 ?
