#------------------------------------------------------------------------------
#$Date: 2016-07-14 09:08:40 +0300 (Thu, 14 Jul 2016) $
#$Revision: 184452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225931.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_7225931
loop_
_publ_author_name
'Qu, Xiang-Long'
'Zheng, Xiaoli'
'Li, Xia'
_publ_section_title
;
 A Series of transition metal--organic frameworks: Crystal structures,
 luminescence properties, and sensitizing for luminescent Ln(III) ions in
 aqueous solution
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA08419B
_journal_year                    2016
_chemical_formula_sum            'C44 H46 Co2 N12 O13'
_chemical_formula_weight         1068.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.093(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.666(9)
_cell_length_b                   14.423(6)
_cell_length_c                   8.174(5)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      1.73
_cell_volume                     2418(2)
_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-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_min         1.726
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+2.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2570
_reflns_number_total             2844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra08419b2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               7225931
_shelx_shelxl_version_number     2014/8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.07602(7) 0.79880(11) 1.05227(19) 0.0168(3) Uani 1 1 d . . .
C2 C 0.09534(7) 0.72028(11) 0.94555(18) 0.0153(3) Uani 1 1 d . . .
C3 C 0.15484(8) 0.67486(12) 0.9934(2) 0.0212(3) Uani 1 1 d . . .
H3 H 0.1822 0.6958 1.0881 0.025 Uiso 1 1 calc R U .
C4 C 0.17423(9) 0.60044(12) 0.9055(2) 0.0251(4) Uani 1 1 d . . .
H4 H 0.2152 0.5717 0.9379 0.030 Uiso 1 1 calc R U .
C5 C 0.13407(9) 0.56770(12) 0.7704(2) 0.0249(4) Uani 1 1 d . . .
H5 H 0.1468 0.5148 0.7128 0.030 Uiso 1 1 calc R U .
C6 C 0.07522(9) 0.61117(11) 0.7175(2) 0.0212(3) Uani 1 1 d . . .
H6 H 0.0480 0.5894 0.6231 0.025 Uiso 1 1 calc R U .
C7 C 0.05703(7) 0.68716(10) 0.80585(18) 0.0149(3) Uani 1 1 d . . .
C15 C 0.14989(7) 0.92404(11) 0.7823(2) 0.0183(3) Uani 1 1 d . . .
H15 H 0.1493 0.9428 0.8935 0.022 Uiso 1 1 calc R U .
C16 C 0.11718(7) 0.87544(10) 0.54344(19) 0.0133(3) Uani 1 1 d . . .
H16 H 0.0914 0.8524 0.4478 0.016 Uiso 1 1 calc R U .
C17 C 0.22583(8) 0.87549(10) 0.4343(2) 0.0165(3) Uani 1 1 d . . .
H17A H 0.2530 0.9311 0.4227 0.020 Uiso 1 1 calc R U .
H17B H 0.2007 0.8624 0.3257 0.020 Uiso 1 1 calc R U .
C18 C 0.26959(7) 0.79336(10) 0.48673(19) 0.0152(3) Uani 1 1 d . . .
H18A H 0.2976 0.8089 0.5903 0.018 Uiso 1 1 calc R U .
H18B H 0.2984 0.7810 0.4009 0.018 Uiso 1 1 calc R U .
Co1 Co 0.0000 0.89002(2) 0.7500 0.01008(9) Uani 1 2 d S T P
N1 N 0.09545(6) 0.89423(8) 0.68557(16) 0.0127(3) Uani 1 1 d . . .
N2 N 0.20334(6) 0.92485(10) 0.70957(17) 0.0196(3) Uani 1 1 d . . .
N3 N 0.18088(6) 0.89385(8) 0.55521(16) 0.0133(3) Uani 1 1 d . . .
O1 O 0.03679(5) 0.86185(7) 0.98958(13) 0.0144(2) Uani 1 1 d . . .
O2 O 0.09975(7) 0.79827(11) 1.19719(16) 0.0409(4) Uani 1 1 d . . .
O3 O 0.0000 0.73585(10) 0.7500 0.0161(3) Uani 1 2 d S T P
O4 O 0.0000 1.03193(10) 0.7500 0.0157(3) Uani 1 2 d S T P
H4A H 0.0155 1.0611 0.6810 0.024 Uiso 1 1 d R U .
O5 O 1.0000 0.6246(6) 0.2500 0.136(4) Uani 0.5 2 d S T P
H5A H 0.9665 0.6579 0.2447 0.204 Uiso 0.25 1 d R U P
H5B H 1.0312 0.6572 0.2221 0.204 Uiso 0.25 1 d R U P
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'
Co Co 0.3494 0.9721 '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'
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 C1 O1 123.29(15) . .
O2 C1 C2 116.76(14) . .
O1 C1 C2 119.95(14) . .
C7 C2 C3 117.27(14) . .
C7 C2 C1 124.49(14) . .
C3 C2 C1 118.19(14) . .
C4 C3 C2 121.22(17) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.93(16) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.74(16) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 118.51(17) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C6 C7 C2 122.29(15) . .
C6 C7 O3 119.83(14) . .
C2 C7 O3 117.81(13) . .
N2 C15 N1 114.80(14) . .
N2 C15 H15 122.6 . .
N1 C15 H15 122.6 . .
N1 C16 N3 109.53(14) . .
N1 C16 H16 125.2 . .
N3 C16 H16 125.2 . .
N3 C17 C18 110.88(12) . .
N3 C17 H17A 109.5 . .
C18 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C17 C18 C18 111.88(16) . 7_566
C17 C18 H18A 109.2 . .
C18 C18 H18A 109.2 7_566 .
C17 C18 H18B 109.2 . .
C18 C18 H18B 109.2 7_566 .
H18A C18 H18B 107.9 . .
O4 Co1 O1 101.42(3) . 2_556
O4 Co1 O1 101.42(3) . .
O1 Co1 O1 157.16(6) 2_556 .
O4 Co1 N1 88.35(3) . 2_556
O1 Co1 N1 89.79(5) 2_556 2_556
O1 Co1 N1 90.87(5) . 2_556
O4 Co1 N1 88.35(3) . .
O1 Co1 N1 90.87(5) 2_556 .
O1 Co1 N1 89.79(5) . .
N1 Co1 N1 176.70(7) 2_556 .
O4 Co1 O3 180.0 . .
O1 Co1 O3 78.58(3) 2_556 .
O1 Co1 O3 78.58(3) . .
N1 Co1 O3 91.65(3) 2_556 .
N1 Co1 O3 91.65(3) . .
C16 N1 C15 103.20(13) . .
C16 N1 Co1 130.06(11) . .
C15 N1 Co1 126.61(10) . .
C15 N2 N3 101.88(13) . .
C16 N3 N2 110.59(12) . .
C16 N3 C17 128.22(14) . .
N2 N3 C17 120.83(13) . .
C1 O1 Co1 131.55(10) . .
C7 O3 C7 119.75(17) . 2_556
C7 O3 Co1 120.13(8) . .
C7 O3 Co1 120.13(8) 2_556 .
Co1 O4 H4A 121.7 . .
H5A O5 H5B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.225(2) .
C1 O1 1.2822(19) .
C1 C2 1.513(2) .
C2 C7 1.391(2) .
C2 C3 1.406(2) .
C3 C4 1.378(2) .
C3 H3 0.9500 .
C4 C5 1.381(3) .
C4 H4 0.9500 .
C5 C6 1.389(3) .
C5 H5 0.9500 .
C6 C7 1.389(2) .
C6 H6 0.9500 .
C7 O3 1.3992(17) .
C15 N2 1.317(2) .
C15 N1 1.362(2) .
C15 H15 0.9500 .
C16 N1 1.324(2) .
C16 N3 1.335(2) .
C16 H16 0.9500 .
C17 N3 1.4617(19) .
C17 C18 1.520(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C18 1.520(3) 7_566
C18 H18A 0.9900 .
C18 H18B 0.9900 .
Co1 O4 2.0468(17) .
Co1 O1 2.0519(15) 2_556
Co1 O1 2.0519(15) .
Co1 N1 2.1045(15) 2_556
Co1 N1 2.1045(15) .
Co1 O3 2.2236(18) .
N2 N3 1.365(2) .
O3 C7 1.3992(17) 2_556
O4 H4A 0.8016 .
O5 H5A 0.8402 .
O5 H5B 0.8512 .
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_4
O2 C1 C2 C7 153.04(17) .
O1 C1 C2 C7 -27.2(2) .
O2 C1 C2 C3 -24.4(2) .
O1 C1 C2 C3 155.37(15) .
C7 C2 C3 C4 -0.2(2) .
C1 C2 C3 C4 177.43(15) .
C2 C3 C4 C5 -1.8(3) .
C3 C4 C5 C6 2.5(3) .
C4 C5 C6 C7 -1.3(3) .
C5 C6 C7 C2 -0.7(2) .
C5 C6 C7 O3 176.12(14) .
C3 C2 C7 C6 1.4(2) .
C1 C2 C7 C6 -176.03(15) .
C3 C2 C7 O3 -175.46(13) .
C1 C2 C7 O3 7.1(2) .
N3 C17 C18 C18 56.8(2) 7_566
N3 C16 N1 C15 -0.46(16) .
N3 C16 N1 Co1 175.52(10) .
N2 C15 N1 C16 0.01(19) .
N2 C15 N1 Co1 -176.16(11) .
N1 C15 N2 N3 0.43(19) .
N1 C16 N3 N2 0.77(17) .
N1 C16 N3 C17 173.79(13) .
C15 N2 N3 C16 -0.71(17) .
C15 N2 N3 C17 -174.33(13) .
C18 C17 N3 C16 -105.17(18) .
C18 C17 N3 N2 67.23(18) .
O2 C1 O1 Co1 170.55(13) .
C2 C1 O1 Co1 -9.1(2) .
C6 C7 O3 C7 44.07(12) 2_556
C2 C7 O3 C7 -139.01(15) 2_556
C6 C7 O3 Co1 -135.93(12) .
C2 C7 O3 Co1 40.99(15) .
