#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214725.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_7214725
loop_
_publ_author_name
'Qin, Jie'
'Qin, Na'
'Geng, Cui-Hong'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Wu, Dan'
'Zhao, Chao-Wei'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination polymer-templated photoinduced [2 + 2] dimerization of
 pyridine-based derivative
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8499
_journal_paper_doi               10.1039/c2ce25561h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H24 Mn N4 O8'
_chemical_formula_weight         623.47
_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                107.072(2)
_cell_angle_beta                 104.858(2)
_cell_angle_gamma                107.854(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4711(14)
_cell_length_b                   9.7326(15)
_cell_length_c                   9.8148(16)
_cell_measurement_reflns_used    2632
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.198
_cell_measurement_theta_min      2.590
_cell_volume                     680.83(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area 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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3622
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8801
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             321
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0394
_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)+(0.0730P)²+0.2240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2337
_reflns_number_total             2494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214725
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
C1 C 0.8247(3) 0.7790(3) 0.7416(3) 0.0366(5) Uani 1 1 d .
H1 H 0.9138 0.7661 0.8080 0.044 Uiso 1 1 calc R
C2 C 0.7633(3) 0.8899(3) 0.7977(3) 0.0435(6) Uani 1 1 d .
H2 H 0.8107 0.9514 0.9030 0.052 Uiso 1 1 calc R
C3 C 0.6316(3) 0.9119(3) 0.7000(3) 0.0451(6) Uani 1 1 d .
H3 H 0.5922 0.9884 0.7397 0.054 Uiso 1 1 calc R
C4 C 0.5596(3) 0.8201(3) 0.5444(3) 0.0386(5) Uani 1 1 d .
H4 H 0.4717 0.8353 0.4791 0.046 Uiso 1 1 calc R
C5 C 0.6171(3) 0.7039(2) 0.4827(2) 0.0293(4) Uani 1 1 d .
C6 C 0.5451(3) 0.6017(2) 0.3213(2) 0.0293(4) Uani 1 1 d .
C7 C 0.6069(3) 0.4922(3) 0.2704(2) 0.0325(5) Uani 1 1 d .
H7 H 0.5545 0.4238 0.1667 0.039 Uiso 1 1 calc R
C8 C 0.7518(3) 0.4786(2) 0.3721(2) 0.0292(4) Uani 1 1 d .
C9 C 0.7516(3) 0.6856(2) 0.5832(2) 0.0281(4) Uani 1 1 d .
C10 C 0.4030(3) 0.6218(2) 0.2084(2) 0.0324(5) Uani 1 1 d .
C11 C 0.1091(3) 0.2326(3) -0.1686(2) 0.0363(5) Uani 1 1 d .
H11 H 0.1811 0.2600 -0.0673 0.044 Uiso 1 1 calc R
C12 C 0.1091(3) 0.1110(3) -0.2834(3) 0.0360(5) Uani 1 1 d .
H12 H 0.1804 0.0589 -0.2587 0.043 Uiso 1 1 calc R
C13 C 0.0028(3) 0.0655(2) -0.4364(2) 0.0276(4) Uani 1 1 d .
C14 C -0.0977(3) 0.1511(2) -0.4630(2) 0.0345(5) Uani 1 1 d .
H14 H -0.1709 0.1265 -0.5631 0.041 Uiso 1 1 calc R
C15 C -0.0887(3) 0.2722(2) -0.3414(2) 0.0337(5) Uani 1 1 d .
H15 H -0.1562 0.3282 -0.3628 0.040 Uiso 1 1 calc R
Mn1 Mn 0.0000 0.5000 0.0000 0.02586(17) Uani 1 2 d S
N1 N 0.8136(2) 0.5751(2) 0.52355(19) 0.0301(4) Uani 1 1 d .
H1A H 0.9044 0.5769 0.5789 0.036 Uiso 1 1 d R
N2 N 0.0113(2) 0.3138(2) -0.1945(2) 0.0306(4) Uani 1 1 d .
O1 O 0.8229(2) 0.38777(19) 0.32859(17) 0.0374(4) Uani 1 1 d .
O2 O 0.4527(2) 0.7390(2) 0.1794(3) 0.0631(6) Uani 1 1 d .
O3 O 0.24572(19) 0.51840(17) 0.15632(17) 0.0342(4) Uani 1 1 d .
O4 O 0.1609(2) 0.69734(17) -0.04463(17) 0.0353(4) Uani 1 1 d .
H4A H 0.2582 0.7255 0.0295 0.053 Uiso 1 1 d R
H4B H 0.1698 0.6734 -0.1324 0.053 Uiso 1 1 d R
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
C2 C1 C9 119.2(2) . .
C2 C1 H1 120.4 . .
C9 C1 H1 120.4 . .
C1 C2 C3 121.2(2) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.9(2) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C9 C5 C4 118.3(2) . .
C9 C5 C6 117.95(19) . .
C4 C5 C6 123.73(19) . .
C7 C6 C5 120.42(18) . .
C7 C6 C10 120.25(18) . .
C5 C6 C10 119.30(18) . .
C6 C7 C8 121.76(19) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
O1 C8 N1 120.01(18) . .
O1 C8 C7 124.13(19) . .
N1 C8 C7 115.84(18) . .
N1 C9 C5 118.96(18) . .
N1 C9 C1 120.30(19) . .
C5 C9 C1 120.7(2) . .
O2 C10 O3 126.59(19) . .
O2 C10 C6 116.99(19) . .
O3 C10 C6 116.41(18) . .
N2 C11 C12 123.6(2) . .
N2 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 120.2(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 116.08(18) . .
C12 C13 C13 122.1(2) . 2_554
C14 C13 C13 121.8(2) . 2_554
C15 C14 C13 119.99(19) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N2 C15 C14 123.7(2) . .
N2 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
O3 Mn1 O3 180.0 . 2_565
O3 Mn1 O4 90.76(6) . 2_565
O3 Mn1 O4 89.24(6) 2_565 2_565
O3 Mn1 O4 89.24(6) . .
O3 Mn1 O4 90.76(6) 2_565 .
O4 Mn1 O4 180.00(7) 2_565 .
O3 Mn1 N2 89.94(6) . 2_565
O3 Mn1 N2 90.06(6) 2_565 2_565
O4 Mn1 N2 93.33(6) 2_565 2_565
O4 Mn1 N2 86.67(6) . 2_565
O3 Mn1 N2 90.06(6) . .
O3 Mn1 N2 89.94(6) 2_565 .
O4 Mn1 N2 86.67(6) 2_565 .
O4 Mn1 N2 93.33(6) . .
N2 Mn1 N2 180.0 2_565 .
C8 N1 C9 124.93(17) . .
C8 N1 H1A 115.8 . .
C9 N1 H1A 118.5 . .
C15 N2 C11 116.42(18) . .
C15 N2 Mn1 121.45(14) . .
C11 N2 Mn1 121.99(14) . .
C10 O3 Mn1 129.95(13) . .
Mn1 O4 H4A 95.9 . .
Mn1 O4 H4B 116.7 . .
H4A O4 H4B 113.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.371(3) .
C1 C9 1.399(3) .
C1 H1 0.9300 .
C2 C3 1.389(4) .
C2 H2 0.9300 .
C3 C4 1.375(3) .
C3 H3 0.9300 .
C4 C5 1.404(3) .
C4 H4 0.9300 .
C5 C9 1.398(3) .
C5 C6 1.441(3) .
C6 C7 1.351(3) .
C6 C10 1.517(3) .
C7 C8 1.439(3) .
C7 H7 0.9300 .
C8 O1 1.251(2) .
C8 N1 1.358(3) .
C9 N1 1.382(3) .
C10 O2 1.232(3) .
C10 O3 1.256(3) .
C11 N2 1.336(3) .
C11 C12 1.374(3) .
C11 H11 0.9300 .
C12 C13 1.390(3) .
C12 H12 0.9300 .
C13 C14 1.392(3) .
C13 C13 1.478(4) 2_554
C14 C15 1.375(3) .
C14 H14 0.9300 .
C15 N2 1.334(3) .
C15 H15 0.9300 .
Mn1 O3 2.1659(14) .
Mn1 O3 2.1659(14) 2_565
Mn1 O4 2.2212(15) 2_565
Mn1 O4 2.2212(15) .
Mn1 N2 2.2601(17) 2_565
Mn1 N2 2.2601(17) .
N1 H1A 0.8117 .
O4 H4A 0.8487 .
O4 H4B 0.8536 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.81 2.13 2.904(2) 159.8 2_766
O4 H4A O2 0.85 1.85 2.680(2) 167.2 .
O4 H4A O3 0.85 2.65 3.082(2) 112.8 .
O4 H4B O1 0.85 1.86 2.717(2) 176.9 2_665
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_4
C9 C1 C2 C3 -0.7(4) . .
C1 C2 C3 C4 0.7(4) . .
C2 C3 C4 C5 0.2(4) . .
C3 C4 C5 C9 -1.1(3) . .
C3 C4 C5 C6 178.8(2) . .
C9 C5 C6 C7 -0.1(3) . .
C4 C5 C6 C7 -179.9(2) . .
C9 C5 C6 C10 -178.12(18) . .
C4 C5 C6 C10 2.0(3) . .
C5 C6 C7 C8 -3.3(3) . .
C10 C6 C7 C8 174.77(18) . .
C6 C7 C8 O1 -174.2(2) . .
C6 C7 C8 N1 4.3(3) . .
C4 C5 C9 N1 -177.93(18) . .
C6 C5 C9 N1 2.2(3) . .
C4 C5 C9 C1 1.1(3) . .
C6 C5 C9 C1 -178.77(19) . .
C2 C1 C9 N1 178.8(2) . .
C2 C1 C9 C5 -0.2(3) . .
C7 C6 C10 O2 -105.7(3) . .
C5 C6 C10 O2 72.3(3) . .
C7 C6 C10 O3 75.6(3) . .
C5 C6 C10 O3 -106.3(2) . .
N2 C11 C12 C13 -0.3(4) . .
C11 C12 C13 C14 0.8(3) . .
C11 C12 C13 C13 -179.5(2) . 2_554
C12 C13 C14 C15 -0.3(3) . .
C13 C13 C14 C15 180.0(2) 2_554 .
C13 C14 C15 N2 -0.8(4) . .
O1 C8 N1 C9 176.49(18) . .
C7 C8 N1 C9 -2.1(3) . .
C5 C9 N1 C8 -1.1(3) . .
C1 C9 N1 C8 179.88(19) . .
C14 C15 N2 C11 1.3(3) . .
C14 C15 N2 Mn1 -174.62(17) . .
C12 C11 N2 C15 -0.7(3) . .
C12 C11 N2 Mn1 175.15(18) . .
O3 Mn1 N2 C15 -164.85(17) . .
O3 Mn1 N2 C15 15.15(17) 2_565 .
O4 Mn1 N2 C15 104.38(17) 2_565 .
O4 Mn1 N2 C15 -75.62(17) . .
N2 Mn1 N2 C15 -106(78) 2_565 .
O3 Mn1 N2 C11 19.47(17) . .
O3 Mn1 N2 C11 -160.53(17) 2_565 .
O4 Mn1 N2 C11 -71.30(17) 2_565 .
O4 Mn1 N2 C11 108.70(17) . .
N2 Mn1 N2 C11 78(78) 2_565 .
O2 C10 O3 Mn1 -0.5(3) . .
C6 C10 O3 Mn1 177.99(13) . .
O3 Mn1 O3 C10 79(100) 2_565 .
O4 Mn1 O3 C10 -170.48(17) 2_565 .
O4 Mn1 O3 C10 9.52(17) . .
N2 Mn1 O3 C10 -77.14(18) 2_565 .
N2 Mn1 O3 C10 102.86(18) . .
