#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:49:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179938 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023325.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_7023325
loop_
_publ_author_name
'Xu, Xinxin'
'Cui, Zhongping'
'Qi, Ji'
'Liu, Xiaoxia'
_publ_section_title
;
 Fabrication of Ag/CPs composite material, an effective strategy to
 improve the photocatalytic performance of coordination polymers under
 visible irradiation.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13546
_journal_page_last               13553
_journal_paper_doi               10.1039/c3dt51178b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C24 H16 Mn N2 O4'
_chemical_formula_weight         451.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 99.927(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.655(8)
_cell_length_b                   11.570(4)
_cell_length_c                   7.024(2)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.61
_cell_volume                     2053.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6438
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0315
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1895
_reflns_number_total             2042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51178b.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2053.6(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7023325
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.5000 -0.12030(2) 0.7500 0.02785(16) Uani 1 2 d S
O2 O 0.56871(4) -0.02426(9) 0.72485(14) 0.0389(3) Uani 1 1 d .
N1 N 0.55113(5) -0.28498(10) 0.72527(16) 0.0342(3) Uani 1 1 d .
C12 C 0.52738(6) -0.38832(11) 0.7388(2) 0.0340(4) Uani 1 1 d .
C10 C 0.55387(7) -0.49443(12) 0.7302(2) 0.0437(4) Uani 1 1 d .
C1 C 0.56935(5) 0.07609(11) 0.65537(18) 0.0300(3) Uani 1 1 d .
C8 C 0.63138(8) -0.38538(16) 0.6999(3) 0.0572(5) Uani 1 1 d .
H8A H 0.6669 -0.3814 0.6883 0.069 Uiso 1 1 calc R
C7 C 0.60150(6) -0.28378(14) 0.7056(2) 0.0437(4) Uani 1 1 d .
H7A H 0.6178 -0.2129 0.6950 0.052 Uiso 1 1 calc R
C9 C 0.60753(8) -0.48923(15) 0.7118(3) 0.0569(5) Uani 1 1 d .
H9A H 0.6267 -0.5571 0.7076 0.068 Uiso 1 1 calc R
C3 C 0.65686(6) 0.11691(12) 0.8497(2) 0.0396(4) Uani 1 1 d .
C2 C 0.62033(6) 0.14144(13) 0.7010(2) 0.0364(3) Uani 1 1 d .
C6 C 0.72292(6) 0.27322(15) 0.8160(2) 0.0472(4) Uani 1 1 d .
H6A H 0.7052 0.2893 0.6918 0.057 Uiso 1 1 calc R
C4 C 0.70516(5) 0.18396(13) 0.9217(2) 0.0401(3) Uani 1 1 d .
C11 C 0.52521(8) -0.60116(14) 0.7403(3) 0.0563(5) Uani 1 1 d .
H11A H 0.5425 -0.6712 0.7330 0.068 Uiso 1 1 calc R
C5 C 0.73313(6) 0.16161(15) 1.1054(3) 0.0479(4) Uani 1 1 d .
H5A H 0.7222 0.1017 1.1775 0.057 Uiso 1 1 calc R
O1 O 0.53103(4) 0.12754(7) 0.55657(15) 0.0356(3) Uani 1 1 d .
H2 H 0.6513(7) 0.0541(16) 0.919(3) 0.057(5) Uiso 1 1 d .
H1 H 0.6231(6) 0.2089(15) 0.628(2) 0.049(5) 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 0.0033 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
O2 Mn1 O2 116.67(6) . 2_656
O2 Mn1 O1 96.08(4) . 5_656
O2 Mn1 O1 86.25(4) 2_656 5_656
O2 Mn1 O1 86.25(4) . 6_556
O2 Mn1 O1 96.08(4) 2_656 6_556
O1 Mn1 O1 175.57(5) 5_656 6_556
O2 Mn1 N1 157.00(4) . 2_656
O2 Mn1 N1 86.31(5) 2_656 2_656
O1 Mn1 N1 85.84(4) 5_656 2_656
O1 Mn1 N1 90.54(4) 6_556 2_656
O2 Mn1 N1 86.31(5) . .
O2 Mn1 N1 157.00(4) 2_656 .
O1 Mn1 N1 90.54(4) 5_656 .
O1 Mn1 N1 85.84(4) 6_556 .
N1 Mn1 N1 70.74(7) 2_656 .
C1 O2 Mn1 125.62(9) . .
C7 N1 C12 118.46(12) . .
C7 N1 Mn1 124.76(10) . .
C12 N1 Mn1 116.74(10) . .
N1 C12 C10 122.70(16) . .
N1 C12 C12 117.86(8) . 2_656
C10 C12 C12 119.43(10) . 2_656
C12 C10 C9 116.98(15) . .
C12 C10 C11 119.26(16) . .
C9 C10 C11 123.76(16) . .
O1 C1 O2 126.24(12) . .
O1 C1 C2 116.87(12) . .
O2 C1 C2 116.85(12) . .
C9 C8 C7 118.96(18) . .
N1 C7 C8 122.72(16) . .
C8 C9 C10 120.16(15) . .
C2 C3 C4 127.10(14) . .
C3 C2 C1 122.70(14) . .
C5 C6 C4 120.52(15) 7_657 .
C5 C4 C6 117.99(13) . .
C5 C4 C3 119.31(14) . .
C6 C4 C3 122.63(14) . .
C11 C11 C10 121.30(10) 2_656 .
C6 C5 C4 121.48(15) 7_657 .
C1 O1 Mn1 130.69(9) . 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1167(11) .
Mn1 O2 2.1167(11) 2_656
Mn1 O1 2.1649(12) 5_656
Mn1 O1 2.1649(12) 6_556
Mn1 N1 2.3365(13) 2_656
Mn1 N1 2.3365(13) .
O2 C1 1.2605(16) .
N1 C7 1.3233(19) .
N1 C12 1.3527(17) .
C12 C10 1.4096(19) .
C12 C12 1.440(3) 2_656
C10 C9 1.406(3) .
C10 C11 1.445(2) .
C1 O1 1.2518(16) .
C1 C2 1.4968(18) .
C8 C9 1.357(3) .
C8 C7 1.407(2) .
C3 C2 1.309(2) .
C3 C4 1.4756(19) .
C6 C5 1.389(2) 7_657
C6 C4 1.394(2) .
C4 C5 1.388(2) .
C11 C11 1.324(4) 2_656
C5 C6 1.389(2) 7_657
O1 Mn1 2.1649(12) 5_656
