#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219838.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_7219838
loop_
_publ_author_name
'Song, Bai-Qiao'
'Qin, Chao'
'Zhang, Yu-Teng'
'Wu, Xue-Song'
'Liu, Hong-Sheng'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Coordination assemblies of seven metal-organic frameworks based on a bent
 connector: structural diversity and properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3129
_journal_paper_doi               10.1039/C4CE02473G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H26 Co N8 O6'
_chemical_formula_sum            'C34 H26 Co N8 O6'
_chemical_formula_weight         701.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.323(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.082(5)
_cell_length_b                   7.603(5)
_cell_length_c                   20.045(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3083(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0447
_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)+(0.0446P)²+1.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                3492
_reflns_number_total             5432
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce02473g2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219835--7219840.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7219838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.19504(2) 0.19461(6) -0.13830(2) 0.03324(15) Uani 1 1 d .
C1 C 0.29624(18) -0.0877(5) -0.07855(18) 0.0378(9) Uani 1 1 d .
H1 H 0.2663 -0.1548 -0.0631 0.045 Uiso 1 1 calc R
C2 C 0.33832(18) 0.1128(5) -0.12720(19) 0.0403(9) Uani 1 1 d .
H2 H 0.3428 0.2125 -0.1524 0.048 Uiso 1 1 calc R
C3 C 0.38754(19) 0.0022(5) -0.0970(2) 0.0441(10) Uani 1 1 d .
H3 H 0.4315 0.0114 -0.0970 0.053 Uiso 1 1 calc R
C4 C 0.39645(17) -0.2597(4) -0.01873(18) 0.0316(8) Uani 1 1 d .
C5 C 0.44115(18) -0.2043(5) 0.04142(19) 0.0407(9) Uani 1 1 d .
H5 H 0.4491 -0.0848 0.0497 0.049 Uiso 1 1 calc R
C6 C 0.47422(17) -0.3261(4) 0.08955(19) 0.0391(9) Uani 1 1 d .
H6 H 0.5044 -0.2885 0.1304 0.047 Uiso 1 1 calc R
C7 C 0.46280(16) -0.5040(4) 0.07747(18) 0.0305(8) Uani 1 1 d .
C8 C 0.41805(17) -0.5570(5) 0.01535(19) 0.0370(9) Uani 1 1 d .
H8 H 0.4108 -0.6763 0.0062 0.044 Uiso 1 1 calc R
C9 C 0.38437(17) -0.4355(4) -0.03280(18) 0.0331(8) Uani 1 1 d .
H9 H 0.3542 -0.4717 -0.0739 0.040 Uiso 1 1 calc R
C10 C 0.49143(17) -0.6396(4) 0.12954(18) 0.0321(8) Uani 1 1 d .
C11 C 0.55217(18) -0.7798(4) 0.22025(18) 0.0340(8) Uani 1 1 d .
C12 C 0.60563(17) -0.8282(4) 0.28202(18) 0.0345(8) Uani 1 1 d .
C13 C 0.62211(18) -1.0053(5) 0.29346(19) 0.0376(9) Uani 1 1 d .
H13 H 0.6002 -1.0883 0.2611 0.045 Uiso 1 1 calc R
C14 C 0.67032(18) -1.0602(5) 0.35185(19) 0.0379(9) Uani 1 1 d .
H14 H 0.6807 -1.1788 0.3590 0.046 Uiso 1 1 calc R
C15 C 0.70270(17) -0.9362(4) 0.39931(18) 0.0343(9) Uani 1 1 d .
C16 C 0.6877(2) -0.7609(5) 0.38879(19) 0.0442(10) Uani 1 1 d .
H16 H 0.7103 -0.6780 0.4209 0.053 Uiso 1 1 calc R
C17 C 0.6394(2) -0.7081(5) 0.33092(19) 0.0460(10) Uani 1 1 d .
H17 H 0.6291 -0.5892 0.3245 0.055 Uiso 1 1 calc R
C18 C 0.74678(18) -1.1310(4) 0.50081(19) 0.0366(9) Uani 1 1 d .
H18 H 0.7143 -1.2171 0.4878 0.044 Uiso 1 1 calc R
C20 C 0.8317(2) -0.9839(5) 0.5577(2) 0.0475(10) Uani 1 1 d .
H20 H 0.8693 -0.9502 0.5922 0.057 Uiso 1 1 calc R
C21 C 0.80527(19) -0.8954(5) 0.4982(2) 0.0448(10) Uani 1 1 d .
H21 H 0.8208 -0.7910 0.4844 0.054 Uiso 1 1 calc R
C22 C 0.21659(19) 0.4839(5) -0.21862(18) 0.0370(9) Uani 1 1 d .
C23 C 0.18472(17) 0.6372(4) -0.26282(18) 0.0323(8) Uani 1 1 d .
C24 C 0.21991(19) 0.7919(5) -0.26078(19) 0.0411(9) Uani 1 1 d .
H24 H 0.2628 0.8001 -0.2318 0.049 Uiso 1 1 calc R
C25 C 0.1919(2) 0.9341(5) -0.3013(2) 0.0526(12) Uani 1 1 d .
H25 H 0.2154 1.0386 -0.2991 0.063 Uiso 1 1 calc R
C26 C 0.1296(2) 0.9192(6) -0.3444(2) 0.0529(12) Uani 1 1 d .
C27 C 0.0930(2) 0.7697(6) -0.3466(2) 0.0584(12) Uani 1 1 d .
H27 H 0.0501 0.7628 -0.3759 0.070 Uiso 1 1 calc R
C28 C 0.12063(19) 0.6289(5) -0.3047(2) 0.0460(10) Uani 1 1 d .
H28 H 0.0957 0.5278 -0.3049 0.055 Uiso 1 1 calc R
C29 C 0.05103(19) 1.1498(5) -0.3888(2) 0.0473(11) Uani 1 1 d .
C30 C 0.03299(18) 1.1719(5) -0.3285(2) 0.0423(10) Uani 1 1 d .
H30 H 0.0558 1.1152 -0.2877 0.051 Uiso 1 1 calc R
C31 C -0.01976(18) 1.2803(4) -0.33030(19) 0.0385(9) Uani 1 1 d .
H31 H -0.0321 1.2982 -0.2898 0.046 Uiso 1 1 calc R
C32 C -0.05477(17) 1.3631(4) -0.39062(19) 0.0340(9) Uani 1 1 d .
C33 C -0.03594(19) 1.3351(5) -0.4507(2) 0.0453(10) Uani 1 1 d .
H33 H -0.0597 1.3876 -0.4921 0.054 Uiso 1 1 calc R
C34 C 0.0176(2) 1.2301(5) -0.4496(2) 0.0523(11) Uani 1 1 d .
H34 H 0.0309 1.2140 -0.4897 0.063 Uiso 1 1 calc R
C35 C -0.11263(19) 1.4758(4) -0.3928(2) 0.0396(9) Uani 1 1 d .
N1 N 0.28061(14) 0.0578(3) -0.11555(15) 0.0347(7) Uani 1 1 d .
N2 N 0.36029(14) -0.1271(3) -0.06603(14) 0.0326(7) Uani 1 1 d .
N3 N 0.46415(15) -0.7959(4) 0.13110(15) 0.0407(7) Uani 1 1 d .
N4 N 0.50303(15) -0.8839(4) 0.18902(16) 0.0412(8) Uani 1 1 d .
N5 N 0.54680(14) -0.6250(3) 0.18470(15) 0.0316(7) Uani 1 1 d .
N6 N 0.58889(15) -0.4775(4) 0.19783(16) 0.0467(8) Uani 1 1 d .
H6A H 0.6370 -0.5090 0.2041 0.056 Uiso 1 1 d R
H6B H 0.5906 -0.4329 0.2368 0.056 Uiso 1 1 d R
N7 N 0.75104(14) -0.9894(4) 0.46192(15) 0.0351(7) Uani 1 1 d .
N8 N 0.79457(14) -1.1320(4) 0.55956(15) 0.0355(7) Uani 1 1 d .
O1 O 0.17876(13) 0.3542(3) -0.21724(13) 0.0454(7) Uani 1 1 d .
O2 O 0.27609(13) 0.4899(3) -0.18655(14) 0.0550(8) Uani 1 1 d .
O1W O -0.2114(2) 1.5964(6) -0.5918(2) 0.1005(12) Uani 1 1 d D
H1W H -0.180(2) 1.569(8) -0.557(2) 0.121 Uiso 1 1 d D
O3 O 0.10646(16) 1.0558(4) -0.39143(17) 0.0865(12) Uani 1 1 d .
O4 O -0.15706(13) 1.4995(3) -0.44792(14) 0.0523(7) Uani 1 1 d .
O5 O -0.11608(13) 1.5455(3) -0.33641(14) 0.0505(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O1 Co1 O5 101.98(11) . 2_534
O1 Co1 N8 100.59(11) . 2_665
O5 Co1 N8 118.51(11) 2_534 2_665
O1 Co1 N1 116.53(11) . .
O5 Co1 N1 113.60(12) 2_534 .
N8 Co1 N1 105.41(12) 2_665 .
N1 C1 N2 111.9(3) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
C3 C2 N1 110.1(3) . .
C3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
C2 C3 N2 106.5(3) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C5 C4 C9 121.4(3) . .
C5 C4 N2 117.9(3) . .
C9 C4 N2 120.7(3) . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 120.4(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C8 118.7(3) . .
C6 C7 C10 123.0(3) . .
C8 C7 C10 118.1(3) . .
C9 C8 C7 121.2(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C4 C9 C8 118.6(3) . .
C4 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N3 C10 N5 109.4(3) . .
N3 C10 C7 123.5(3) . .
N5 C10 C7 127.1(3) . .
N4 C11 N5 109.4(3) . .
N4 C11 C12 124.5(3) . .
N5 C11 C12 126.0(3) . .
C17 C12 C13 117.8(3) . .
C17 C12 C11 123.6(3) . .
C13 C12 C11 118.5(3) . .
C14 C13 C12 121.4(3) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C15 C14 C13 118.9(3) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C16 C15 C14 120.7(3) . .
C16 C15 N7 119.0(3) . .
C14 C15 N7 120.3(3) . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 121.2(3) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
N8 C18 N7 111.3(3) . .
N8 C18 H18 124.3 . .
N7 C18 H18 124.3 . .
C21 C20 N8 109.7(3) . .
C21 C20 H20 125.2 . .
N8 C20 H20 125.2 . .
C20 C21 N7 106.5(3) . .
C20 C21 H21 126.7 . .
N7 C21 H21 126.7 . .
O2 C22 O1 124.5(3) . .
O2 C22 C23 119.8(3) . .
O1 C22 C23 115.7(3) . .
C28 C23 C24 118.9(3) . .
C28 C23 C22 121.5(3) . .
C24 C23 C22 119.6(3) . .
C23 C24 C25 120.7(4) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 119.0(4) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C25 C26 C27 121.8(4) . .
C25 C26 O3 117.3(4) . .
C27 C26 O3 120.6(4) . .
C26 C27 C28 119.0(4) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C23 C28 C27 120.5(4) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C34 C29 C30 121.9(3) . .
C34 C29 O3 115.2(4) . .
C30 C29 O3 122.8(3) . .
C31 C30 C29 118.1(3) . .
C31 C30 H30 121.0 . .
C29 C30 H30 121.0 . .
C30 C31 C32 121.7(3) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C33 118.6(3) . .
C31 C32 C35 121.6(3) . .
C33 C32 C35 119.8(3) . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C29 C34 C33 119.2(4) . .
C29 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
O4 C35 O5 120.9(3) . .
O4 C35 C32 121.2(4) . .
O5 C35 C32 117.9(3) . .
C1 N1 C2 105.0(3) . .
C1 N1 Co1 128.6(2) . .
C2 N1 Co1 125.8(2) . .
C1 N2 C3 106.5(3) . .
C1 N2 C4 126.7(3) . .
C3 N2 C4 125.9(3) . .
C10 N3 N4 107.1(3) . .
C11 N4 N3 108.0(3) . .
C11 N5 C10 106.2(3) . .
C11 N5 N6 129.4(3) . .
C10 N5 N6 124.5(3) . .
N5 N6 H6A 113.0 . .
N5 N6 H6B 110.8 . .
H6A N6 H6B 101.4 . .
C18 N7 C21 106.9(3) . .
C18 N7 C15 125.8(3) . .
C21 N7 C15 126.8(3) . .
C18 N8 C20 105.6(3) . .
C18 N8 Co1 126.1(2) . 2_635
C20 N8 Co1 128.1(2) . 2_635
C22 O1 Co1 122.1(2) . .
C29 O3 C26 119.8(3) . .
C35 O5 Co1 105.6(2) . 2_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.947(2) .
Co1 O5 1.959(3) 2_534
Co1 N8 2.021(3) 2_665
Co1 N1 2.020(3) .
C1 N1 1.322(4) .
C1 N2 1.336(4) .
C1 H1 0.9300 .
C2 C3 1.341(5) .
C2 N1 1.367(4) .
C2 H2 0.9300 .
C3 N2 1.372(4) .
C3 H3 0.9300 .
C4 C5 1.371(5) .
C4 C9 1.375(4) .
C4 N2 1.446(4) .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 C7 1.383(5) .
C6 H6 0.9300 .
C7 C8 1.394(5) .
C7 C10 1.471(5) .
C8 C9 1.380(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N3 1.324(4) .
C10 N5 1.368(4) .
C11 N4 1.314(4) .
C11 N5 1.364(4) .
C11 C12 1.468(5) .
C12 C17 1.382(5) .
C12 C13 1.393(5) .
C13 C14 1.382(5) .
C13 H13 0.9300 .
C14 C15 1.376(5) .
C14 H14 0.9300 .
C15 C16 1.373(5) .
C15 N7 1.434(4) .
C16 C17 1.372(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N8 1.317(4) .
C18 N7 1.347(4) .
C18 H18 0.9300 .
C20 C21 1.346(5) .
C20 N8 1.377(4) .
C20 H20 0.9300 .
C21 N7 1.371(4) .
C21 H21 0.9300 .
C22 O2 1.239(4) .
C22 O1 1.273(4) .
C22 C23 1.504(5) .
C23 C28 1.378(5) .
C23 C24 1.385(5) .
C24 C25 1.381(5) .
C24 H24 0.9300 .
C25 C26 1.359(6) .
C25 H25 0.9300 .
C26 C27 1.368(6) .
C26 O3 1.396(4) .
C27 C28 1.385(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.368(5) .
C29 C30 1.376(5) .
C29 O3 1.383(4) .
C30 C31 1.376(5) .
C30 H30 0.9300 .
C31 C32 1.379(5) .
C31 H31 0.9300 .
C32 C33 1.387(5) .
C32 C35 1.481(5) .
C33 C34 1.378(5) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O4 1.244(4) .
C35 O5 1.269(4) .
N3 N4 1.390(4) .
N5 N6 1.408(4) .
N6 H6A 1.0150 .
N6 H6B 0.8433 .
N8 Co1 2.021(3) 2_635
O1W H1W 0.85(2) .
O5 Co1 1.960(3) 2_564
