#------------------------------------------------------------------------------
#$Date: 2016-10-07 23:55:49 +0200 (vie 07 de oct de 2016) $
#$Revision: 187041 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/60/7226092.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_7226092
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Guangzeng'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Structural diversity, luminescence and photocatalytic properties of six
 coordination polymers based on designed bifunctional
 2-(imidazol-1-yl)terephthalic acid
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6914
_journal_paper_doi               10.1039/C6CE01296E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C22 H14 Mn2 N4 O9'
_chemical_formula_weight         588.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3409(6)
_cell_length_b                   7.7719(3)
_cell_length_c                   15.5112(6)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.16
_cell_volume                     2090.47(14)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1427
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.181
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0531
_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)+(0.1133P)²+3.1408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1783
_reflns_number_total             1846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01296e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226091--7226096.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7226092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.7467(2) 0.6931(6) 0.8948(3) 0.0406(10) Uani 1 1 d .
H1 H 0.7645 0.7323 0.9479 0.049 Uiso 1 1 calc R
C2 C 0.6725(2) 0.6101(5) 0.7896(3) 0.0342(8) Uani 1 1 d .
H2 H 0.6287 0.5819 0.7580 0.041 Uiso 1 1 calc R
N2 N 0.7430(2) 0.6009(4) 0.7595(2) 0.0340(7) Uani 1 1 d .
C4 C 0.6029(2) 0.6980(5) 0.9219(2) 0.0294(8) Uani 1 1 d .
C5 C 0.5406(2) 0.7756(5) 0.8810(3) 0.0350(9) Uani 1 1 d .
H5 H 0.5435 0.8042 0.8228 0.042 Uiso 1 1 calc R
C6 C 0.4736(2) 0.8103(5) 0.9280(3) 0.0347(9) Uani 1 1 d .
C7 C 0.4700(2) 0.7676(5) 1.0141(3) 0.0374(9) Uani 1 1 d .
H7 H 0.4250 0.7878 1.0450 0.045 Uiso 1 1 calc R
C8 C 0.5328(2) 0.6953(5) 1.0546(3) 0.0350(9) Uani 1 1 d .
H8 H 0.5300 0.6689 1.1130 0.042 Uiso 1 1 calc R
C9 C 0.6002(2) 0.6611(4) 1.0093(2) 0.0298(8) Uani 1 1 d .
C10 C 0.6650(2) 0.5878(4) 1.0616(2) 0.0278(8) Uani 1 1 d .
C11 C 0.4068(2) 0.9029(5) 0.8859(3) 0.0385(10) Uani 1 1 d .
Mn1 Mn 0.27813(3) 1.06752(6) 0.86186(3) 0.0139(3) Uani 1 1 d .
N1 N 0.67118(19) 0.6651(5) 0.87161(19) 0.0315(8) Uani 1 1 d .
C3 C 0.7898(2) 0.6525(6) 0.8255(3) 0.0404(10) Uani 1 1 d .
H3 H 0.8433 0.6586 0.8230 0.049 Uiso 1 1 calc R
O1 O 0.69386(18) 0.6778(4) 1.12164(18) 0.0375(7) Uani 1 1 d .
O2 O 0.68875(18) 0.4390(3) 1.0487(2) 0.0372(7) Uani 1 1 d .
O3 O 0.35280(17) 0.9490(4) 0.9353(2) 0.0475(9) Uani 1 1 d .
O4 O 0.4071(2) 0.9351(5) 0.8082(3) 0.0651(11) Uani 1 1 d .
O5 O 0.5000 0.2095(14) 0.7500 0.167(5) Uani 1 2 d S
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
C3 C1 N1 106.4(4) . .
C3 C1 H1 126.8 . .
N1 C1 H1 126.8 . .
N2 C2 N1 111.7(3) . .
N2 C2 H2 124.1 . .
N1 C2 H2 124.1 . .
C2 N2 C3 105.7(3) . .
C2 N2 Mn1 128.9(3) . 6_657
C3 N2 Mn1 124.4(3) . 6_657
C9 C4 C5 120.7(4) . .
C9 C4 N1 121.3(3) . .
C5 C4 N1 117.9(3) . .
C4 C5 C6 119.4(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.8(4) . .
C7 C6 C11 119.8(4) . .
C5 C6 C11 120.2(4) . .
C8 C7 C6 120.3(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 120.9(4) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C4 C9 C8 118.9(3) . .
C4 C9 C10 125.7(3) . .
C8 C9 C10 115.5(3) . .
O2 C10 O1 120.1(3) . .
O2 C10 C9 120.9(3) . .
O1 C10 C9 118.9(3) . .
O2 C10 Mn1 52.42(19) . 4_567
O1 C10 Mn1 67.8(2) . 4_567
C9 C10 Mn1 173.1(3) . 4_567
O4 C11 O3 122.7(4) . .
O4 C11 C6 121.1(4) . .
O3 C11 C6 116.3(4) . .
O3 Mn1 N2 144.37(15) . 6_567
O3 Mn1 O1 102.99(12) . 5_677
N2 Mn1 O1 93.70(13) 6_567 5_677
O3 Mn1 O2 95.37(14) . 4_467
N2 Mn1 O2 113.89(14) 6_567 4_467
O1 Mn1 O2 96.69(11) 5_677 4_467
O3 Mn1 O1 88.11(12) . 4_467
N2 Mn1 O1 91.03(12) 6_567 4_467
O1 Mn1 O1 152.92(10) 5_677 4_467
O2 Mn1 O1 57.29(10) 4_467 4_467
O3 Mn1 C10 90.86(12) . 4_467
N2 Mn1 C10 105.18(13) 6_567 4_467
O1 Mn1 C10 124.82(12) 5_677 4_467
O2 Mn1 C10 28.28(10) 4_467 4_467
O1 Mn1 C10 29.06(11) 4_467 4_467
C2 N1 C1 106.4(3) . .
C2 N1 C4 125.7(3) . .
C1 N1 C4 127.8(3) . .
C1 C3 N2 109.7(4) . .
C1 C3 H3 125.1 . .
N2 C3 H3 125.1 . .
C10 O1 Mn1 135.8(2) . 5_677
C10 O1 Mn1 83.1(2) . 4_567
Mn1 O1 Mn1 127.17(14) 5_677 4_567
C10 O2 Mn1 99.3(2) . 4_567
C11 O3 Mn1 105.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.347(6) .
C1 N1 1.375(5) .
C1 H1 0.9300 .
C2 N2 1.312(5) .
C2 N1 1.343(5) .
C2 H2 0.9300 .
N2 C3 1.367(6) .
N2 Mn1 1.995(3) 6_657
C4 C9 1.386(6) .
C4 C5 1.391(5) .
C4 N1 1.441(5) .
C5 C6 1.397(6) .
C5 H5 0.9300 .
C6 C7 1.378(6) .
C6 C11 1.512(6) .
C7 C8 1.376(5) .
C7 H7 0.9300 .
C8 C9 1.390(5) .
C8 H8 0.9300 .
C9 C10 1.499(5) .
C10 O2 1.244(4) .
C10 O1 1.267(5) .
C10 Mn1 2.591(4) 4_567
C11 O4 1.232(6) .
C11 O3 1.262(6) .
Mn1 O3 1.955(3) .
Mn1 N2 1.995(3) 6_567
Mn1 O1 2.054(3) 5_677
Mn1 O2 2.080(3) 4_467
Mn1 O1 2.416(3) 4_467
Mn1 C10 2.591(4) 4_467
C3 H3 0.9300 .
O1 Mn1 2.054(3) 5_677
O1 Mn1 2.416(3) 4_567
O2 Mn1 2.080(3) 4_567
