#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:18:44 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181595 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224362.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_7224362
loop_
_publ_author_name
'Li, Xingjun'
'Jiang, Feilong'
'Chen, Lian'
'Wu, Mingyan'
'Lu, Shan'
'Pang, Jiandong'
'Zhou, Kang'
'Chen, Xueyuan'
'Hong, Maochun'
_publ_section_title
;
 Two microporous metal--organic frameworks constructed from trinuclear
 cobalt(ii) and cadmium(ii) cluster subunits
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2239
_journal_paper_doi               10.1039/C6CE00141F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C80 H48 Co3 N4 O16'
_chemical_formula_sum            'C80 H48 Co3 N4 O16'
_chemical_formula_weight         1498.01
_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
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.2669(10)
_cell_length_b                   13.9032(5)
_cell_length_c                   25.9948(9)
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.6750
_cell_measurement_theta_min      70.4650
_cell_volume                     14108.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        75.95
_diffrn_reflns_theta_max         75.95
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.5822
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         14179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                8471
_reflns_number_total             14179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00141f2.cif
_cod_data_source_block           complex-1
_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 

 Adding full bibliography for 7224362--7224363.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224362
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
Co2 Co 0.7500 0.7500 0.5000 0.04688(10) Uani 1 2 d S
Co1 Co 0.794246(7) 0.52614(2) 0.538034(13) 0.05879(9) Uani 1 1 d .
O7 O 0.30269(2) 0.17860(9) 0.51551(5) 0.0572(3) Uani 1 1 d .
O4 O 0.72977(3) 0.37814(10) 0.96317(7) 0.0801(5) Uani 1 1 d .
O8 O 0.33858(3) 0.11303(11) 0.58444(6) 0.0814(5) Uani 1 1 d .
O1 O 0.74125(4) 0.69880(12) 0.57148(6) 0.0878(5) Uani 1 1 d .
O6 O 0.31042(3) 0.88653(10) 0.57172(6) 0.0767(4) Uani 1 1 d .
O3 O 0.75969(3) 0.51221(10) 0.96760(5) 0.0686(4) Uani 1 1 d .
O2 O 0.76347(3) 0.54981(11) 0.59016(6) 0.0786(4) Uani 1 1 d .
O5 O 0.33936(3) 0.93775(11) 0.51564(7) 0.0844(5) Uani 1 1 d .
N1 N 0.40933(4) 0.52539(13) 0.58247(10) 0.1038(8) Uani 1 1 d .
N2 N 0.65931(3) 0.55971(15) 0.73845(7) 0.0841(6) Uani 1 1 d .
C11 C 0.71438(4) 0.48711(14) 0.89140(8) 0.0563(5) Uani 1 1 d .
C33 C 0.36340(4) 0.42854(15) 0.52971(10) 0.0798(7) Uani 1 1 d .
H33 H 0.3581 0.4794 0.5046 0.096 Uiso 1 1 calc R
C34 C 0.39078(4) 0.61373(16) 0.57358(11) 0.0890(8) Uani 1 1 d .
C27 C 0.39051(4) 0.43767(15) 0.57378(11) 0.0837(8) Uani 1 1 d .
C24 C 0.44487(4) 0.52641(17) 0.60598(12) 0.0954(9) Uani 1 1 d .
C12 C 0.73661(4) 0.45703(15) 0.94541(8) 0.0615(5) Uani 1 1 d .
C8 C 0.67599(4) 0.53526(17) 0.79084(8) 0.0705(6) Uani 1 1 d .
C35 C 0.36176(4) 0.62470(15) 0.59143(9) 0.0750(6) Uani 1 1 d .
H35 H 0.3542 0.5738 0.6101 0.090 Uiso 1 1 calc R
C2 C 0.72132(4) 0.60227(15) 0.63188(8) 0.0618(5) Uani 1 1 d .
C37 C 0.35411(4) 0.78376(15) 0.55620(9) 0.0704(6) Uani 1 1 d .
C7 C 0.72876(4) 0.53046(15) 0.67006(8) 0.0651(5) Uani 1 1 d .
H7 H 0.7483 0.4910 0.6724 0.078 Uiso 1 1 calc R
C32 C 0.34390(4) 0.34533(15) 0.52208(9) 0.0679(6) Uani 1 1 d .
H32 H 0.3252 0.3393 0.4918 0.081 Uiso 1 1 calc R
C5 C 0.68005(4) 0.57313(17) 0.70184(8) 0.0691(6) Uani 1 1 d .
C29 C 0.37967(4) 0.27984(16) 0.60197(10) 0.0793(7) Uani 1 1 d .
H29 H 0.3859 0.2281 0.6263 0.095 Uiso 1 1 calc R
C15 C 0.62362(4) 0.54343(18) 0.71841(10) 0.0789(7) Uani 1 1 d .
C13 C 0.68746(4) 0.42931(15) 0.86566(9) 0.0683(6) Uani 1 1 d .
H13 H 0.6822 0.3725 0.8824 0.082 Uiso 1 1 calc R
C39 C 0.38373(5) 0.77277(16) 0.53724(11) 0.0876(7) Uani 1 1 d .
H39 H 0.3910 0.8235 0.5181 0.105 Uiso 1 1 calc R
C25 C 0.45910(4) 0.59660(16) 0.64181(11) 0.0873(8) Uani 1 1 d .
H25 H 0.4450 0.6452 0.6510 0.105 Uiso 1 1 calc R
C10 C 0.72150(4) 0.57039(15) 0.86795(8) 0.0650(5) Uani 1 1 d .
H10 H 0.7397 0.6105 0.8860 0.078 Uiso 1 1 calc R
C6 C 0.70853(4) 0.51549(15) 0.70426(8) 0.0674(6) Uani 1 1 d .
H6 H 0.7139 0.4655 0.7298 0.081 Uiso 1 1 calc R
C30 C 0.35160(4) 0.27015(14) 0.55888(9) 0.0668(6) Uani 1 1 d .
C1 C 0.74355(5) 0.61882(18) 0.59426(8) 0.0726(6) Uani 1 1 d .
C9 C 0.70234(5) 0.59628(16) 0.81822(9) 0.0728(6) Uani 1 1 d .
H9 H 0.7069 0.6550 0.8026 0.087 Uiso 1 1 calc R
C26 C 0.49429(4) 0.59656(16) 0.66469(10) 0.0832(7) Uani 1 1 d .
H26 H 0.5037 0.6462 0.6890 0.100 Uiso 1 1 calc R
C28 C 0.39875(4) 0.36371(17) 0.61003(11) 0.0930(8) Uani 1 1 d .
H28 H 0.4174 0.3703 0.6403 0.112 Uiso 1 1 calc R
C31 C 0.33013(4) 0.18362(15) 0.55290(9) 0.0650(5) Uani 1 1 d .
C36 C 0.34346(4) 0.70994(15) 0.58232(9) 0.0685(6) Uani 1 1 d .
H36 H 0.3232 0.7168 0.5945 0.082 Uiso 1 1 calc R
C23 C 0.46592(5) 0.45594(18) 0.59331(13) 0.1156(11) Uani 1 1 d .
H23 H 0.4564 0.4069 0.5686 0.139 Uiso 1 1 calc R
C4 C 0.67245(5) 0.64481(18) 0.66382(9) 0.0833(7) Uani 1 1 d .
H4 H 0.6528 0.6840 0.6613 0.100 Uiso 1 1 calc R
C16 C 0.61098(5) 0.5060(2) 0.66855(11) 0.1005(9) Uani 1 1 d .
H16 H 0.6263 0.4853 0.6483 0.121 Uiso 1 1 calc R
C40 C 0.40211(5) 0.68945(17) 0.54629(12) 0.0953(9) Uani 1 1 d .
H40 H 0.4224 0.6826 0.5343 0.114 Uiso 1 1 calc R
C20 C 0.60142(5) 0.57097(18) 0.74917(10) 0.0840(7) Uani 1 1 d .
H20 H 0.6100 0.5944 0.7843 0.101 Uiso 1 1 calc R
C3 C 0.69301(5) 0.65957(17) 0.63005(8) 0.0781(6) Uani 1 1 d .
H3 H 0.6878 0.7102 0.6048 0.094 Uiso 1 1 calc R
C14 C 0.66802(4) 0.45426(16) 0.81512(9) 0.0712(6) Uani 1 1 d .
H14 H 0.6493 0.4150 0.7977 0.085 Uiso 1 1 calc R
C21 C 0.51553(4) 0.52785(17) 0.65343(12) 0.0919(8) Uani 1 1 d .
C17 C 0.57546(5) 0.4982(2) 0.64738(12) 0.1053(10) Uani 1 1 d .
H17 H 0.5668 0.4725 0.6128 0.126 Uiso 1 1 calc R
C38 C 0.33340(5) 0.87492(15) 0.54693(10) 0.0694(6) Uani 1 1 d .
C22 C 0.50056(5) 0.45687(18) 0.61650(13) 0.1140(11) Uani 1 1 d .
H22 H 0.5147 0.4083 0.6073 0.137 Uiso 1 1 calc R
C18 C 0.55290(5) 0.52834(18) 0.67750(12) 0.0874(7) Uani 1 1 d .
C19 C 0.56636(5) 0.56337(18) 0.72723(11) 0.0848(7) Uani 1 1 d .
H19 H 0.5511 0.5835 0.7478 0.102 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O4 Co2 O4 180.000(1) 6_565 4_656
O4 Co2 O1 89.16(7) 6_565 .
O4 Co2 O1 90.84(7) 4_656 .
O4 Co2 O1 90.84(7) 6_565 7_666
O4 Co2 O1 89.16(7) 4_656 7_666
O1 Co2 O1 180.000(1) . 7_666
O4 Co2 O7 92.79(4) 6_565 5_666
O4 Co2 O7 87.21(4) 4_656 5_666
O1 Co2 O7 87.33(5) . 5_666
O1 Co2 O7 92.67(5) 7_666 5_666
O4 Co2 O7 87.21(4) 6_565 3
O4 Co2 O7 92.79(4) 4_656 3
O1 Co2 O7 92.67(5) . 3
O1 Co2 O7 87.33(5) 7_666 3
O7 Co2 O7 180.000(1) 5_666 3
O2 Co1 O3 103.77(6) . 6_565
O2 Co1 O6 92.68(6) . 3_545
O3 Co1 O6 101.33(6) 6_565 3_545
O2 Co1 O8 95.01(6) . 3
O3 Co1 O8 151.99(6) 6_565 3
O6 Co1 O8 98.31(5) 3_545 3
O2 Co1 O7 99.99(5) . 3
O3 Co1 O7 97.11(5) 6_565 3
O6 Co1 O7 154.44(5) 3_545 3
O8 Co1 O7 58.76(5) 3 3
O2 Co1 O5 148.81(6) . 3_545
O3 Co1 O5 92.19(5) 6_565 3_545
O6 Co1 O5 57.57(5) 3_545 3_545
O8 Co1 O5 81.68(5) 3 3_545
O7 Co1 O5 104.47(5) 3 3_545
C31 O7 Co1 90.64(12) . 3_445
C31 O7 Co2 134.40(12) . 3_445
Co1 O7 Co2 105.20(4) 3_445 3_445
C12 O4 Co2 145.34(11) . 4_646
C31 O8 Co1 90.98(11) . 3_445
C1 O1 Co2 135.30(15) . .
C38 O6 Co1 95.38(12) . 3_455
C12 O3 Co1 121.12(13) . 6_566
C1 O2 Co1 131.65(14) . .
C38 O5 Co1 85.54(13) . 3_455
C24 N1 C27 121.37(18) . .
C24 N1 C34 119.77(18) . .
C27 N1 C34 118.32(14) . .
C8 N2 C15 121.13(17) . .
C8 N2 C5 117.40(14) . .
C15 N2 C5 118.80(18) . .
C10 C11 C13 120.01(19) . .
C10 C11 C12 120.06(17) . .
C13 C11 C12 119.93(18) . .
C27 C33 C32 120.1(2) . .
C35 C34 C40 119.8(2) . .
C35 C34 N1 119.9(2) . .
C40 C34 N1 120.3(2) . .
C28 C27 C33 120.5(2) . .
C28 C27 N1 120.0(2) . .
C33 C27 N1 119.5(2) . .
C25 C24 C23 119.02(18) . .
C25 C24 N1 120.7(2) . .
C23 C24 N1 120.3(2) . .
O3 C12 O4 125.7(2) . .
O3 C12 C11 117.65(18) . .
O4 C12 C11 116.65(18) . .
C14 C8 N2 122.4(2) . .
C14 C8 C9 119.76(19) . .
N2 C8 C9 117.8(2) . .
C34 C35 C36 120.0(2) . .
C3 C2 C7 118.09(19) . .
C3 C2 C1 120.63(19) . .
C7 C2 C1 121.28(17) . .
C36 C37 C39 119.5(2) . .
C36 C37 C38 119.14(19) . .
C39 C37 C38 121.3(2) . .
C6 C7 C2 121.21(17) . .
C33 C32 C30 120.21(19) . .
C4 C5 C6 118.93(19) . .
C4 C5 N2 120.55(18) . .
C6 C5 N2 120.51(19) . .
C28 C29 C30 121.0(2) . .
C16 C15 C20 120.32(18) . .
C16 C15 N2 120.9(2) . .
C20 C15 N2 118.7(2) . .
C11 C13 C14 120.16(19) . .
C40 C39 C37 120.2(2) . .
C24 C25 C26 120.0(2) . .
C11 C10 C9 120.44(19) . .
C7 C6 C5 120.16(19) . .
C29 C30 C32 118.61(19) . .
C29 C30 C31 120.5(2) . .
C32 C30 C31 120.92(17) . .
O1 C1 O2 127.2(2) . .
O1 C1 C2 117.3(2) . .
O2 C1 C2 115.4(2) . .
C10 C9 C8 119.7(2) . .
C21 C26 C25 122.3(2) . .
C27 C28 C29 119.6(2) . .
O8 C31 O7 119.46(17) . .
O8 C31 C30 120.48(17) . .
O7 C31 C30 120.06(19) . .
C37 C36 C35 120.8(2) . .
C22 C23 C24 120.1(2) . .
C3 C4 C5 120.40(19) . .
C15 C16 C17 120.3(2) . .
C39 C40 C34 119.6(2) . .
C19 C20 C15 118.3(2) . .
C4 C3 C2 121.2(2) . .
C8 C14 C13 119.82(18) . .
C26 C21 C22 116.94(18) . .
C26 C21 C18 122.2(2) . .
C22 C21 C18 120.9(2) . .
C18 C17 C16 119.7(3) . .
O5 C38 O6 121.50(19) . .
O5 C38 C37 120.2(2) . .
O6 C38 C37 118.26(19) . .
C23 C22 C21 121.6(2) . .
C19 C18 C17 118.37(19) . .
C19 C18 C21 121.9(2) . .
C17 C18 C21 119.6(3) . .
C18 C19 C20 122.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O4 2.0909(13) 6_565
Co2 O4 2.0909(13) 4_656
Co2 O1 2.0987(14) .
Co2 O1 2.0987(14) 7_666
Co2 O7 2.2870(10) 5_666
Co2 O7 2.2870(10) 3
Co1 O2 2.0745(14) .
Co1 O3 2.0791(13) 6_565
Co1 O6 2.1630(14) 3_545
Co1 O8 2.2460(13) 3
Co1 O7 2.2471(13) 3
Co1 O5 2.3808(15) 3_545
O7 C31 1.282(2) .
O7 Co1 2.2471(13) 3_445
O7 Co2 2.2870(10) 3_445
O4 C12 1.247(2) .
O4 Co2 2.0909(13) 4_646
O8 C31 1.271(2) .
O8 Co1 2.2460(13) 3_445
O1 C1 1.252(2) .
O6 C38 1.261(2) .
O6 Co1 2.1630(14) 3_455
O3 C12 1.234(2) .
O3 Co1 2.0791(13) 6_566
O2 C1 1.272(2) .
O5 C38 1.256(2) .
O5 Co1 2.3808(15) 3_455
N1 C24 1.412(2) .
N1 C27 1.424(3) .
N1 C34 1.427(3) .
N2 C8 1.405(3) .
N2 C15 1.421(2) .
N2 C5 1.424(2) .
C11 C10 1.371(3) .
C11 C13 1.383(2) .
C11 C12 1.527(3) .
C33 C27 1.381(3) .
C33 C32 1.385(3) .
C34 C35 1.367(3) .
C34 C40 1.407(3) .
C27 C28 1.379(3) .
C24 C25 1.373(3) .
C24 C23 1.387(3) .
C8 C14 1.367(3) .
C8 C9 1.408(3) .
C35 C36 1.385(3) .
C2 C3 1.382(3) .
C2 C7 1.388(3) .
C2 C1 1.497(3) .
C37 C36 1.357(3) .
C37 C39 1.406(3) .
C37 C38 1.504(3) .
C7 C6 1.361(2) .
C32 C30 1.400(3) .
C5 C4 1.384(3) .
C5 C6 1.388(3) .
C29 C28 1.384(3) .
C29 C30 1.389(3) .
C15 C16 1.373(3) .
C15 C20 1.391(3) .
C13 C14 1.398(3) .
C39 C40 1.364(3) .
C25 C26 1.396(2) .
C10 C9 1.381(3) .
C30 C31 1.467(3) .
C26 C21 1.361(3) .
C23 C22 1.377(3) .
C4 C3 1.362(3) .
C16 C17 1.405(3) .
C20 C19 1.391(2) .
C21 C22 1.405(3) .
C21 C18 1.481(2) .
C17 C18 1.401(3) .
C18 C19 1.363(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.005 -0.021 -0.004 8827 2546
