#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:56:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179547 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/16/4501608.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_4501608
loop_
_publ_author_name
'Hu, Jin-Song'
'Shang, Yong-Jia'
'Yao, Xiao-qiang'
'Qin, Ling'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
'Xue, Zi-Ling'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Five New
 Metal−Organic Frameworks Based on Flexible Tetrapyridines and
 Aromatic Polycarboxylate Acids
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2676
_journal_paper_doi               10.1021/cg1001557
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C41 H36 Co2 N4 O16'
_chemical_formula_sum            'C41 H36 Co2 N4 O16'
_chemical_formula_weight         958.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 93.978(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3376(11)
_cell_length_b                   9.4092(10)
_cell_length_c                   24.353(3)
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.32
_cell_volume                     2363.1(5)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0547
_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)+(0.0817P)²+2.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                3635
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1001557_si_002.cif
_cod_data_source_block           4
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2363.0(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4501608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.6879(3) 0.3190(4) 0.56931(15) 0.0412(9) Uani 1 1 d .
C2 C 0.8284(3) 0.2901(4) 0.58766(14) 0.0366(8) Uani 1 1 d .
C3 C 0.9217(4) 0.3834(4) 0.57164(17) 0.0462(9) Uani 1 1 d .
H3 H 0.8980 0.4603 0.5491 0.055 Uiso 1 1 calc R
C4 C 1.0505(4) 0.3625(5) 0.5891(2) 0.0560(11) Uani 1 1 d .
C5 C 1.0852(4) 0.2474(5) 0.62139(18) 0.0506(10) Uani 1 1 d .
H5 H 1.1718 0.2337 0.6332 0.061 Uiso 1 1 calc R
C6 C 0.9927(3) 0.1514(4) 0.63658(15) 0.0380(8) Uani 1 1 d .
C7 C 0.8629(3) 0.1751(4) 0.62026(15) 0.0374(8) Uani 1 1 d .
H7 H 0.7996 0.1132 0.6314 0.045 Uiso 1 1 calc R
C8 C 1.0327(4) 0.0270(4) 0.67248(18) 0.0467(10) Uani 1 1 d .
C9 C 0.6270(4) 0.6816(6) 0.5934(2) 0.0685(15) Uani 1 1 d .
H9 H 0.6976 0.6247 0.5865 0.082 Uiso 1 1 calc R
C10 C 0.6449(4) 0.7861(5) 0.6321(2) 0.0675(15) Uani 1 1 d .
H10 H 0.7265 0.8020 0.6495 0.081 Uiso 1 1 calc R
C11 C 0.5414(3) 0.8670(4) 0.64510(15) 0.0373(8) Uani 1 1 d .
C12 C 0.4252(3) 0.8466(4) 0.61499(15) 0.0393(8) Uani 1 1 d .
H12 H 0.3536 0.9033 0.6206 0.047 Uiso 1 1 calc R
C13 C 0.4182(3) 0.7397(4) 0.57625(15) 0.0407(9) Uani 1 1 d .
H13 H 0.3390 0.7256 0.5565 0.049 Uiso 1 1 calc R
C14 C 0.4560(3) 1.0453(4) 0.70052(14) 0.0340(8) Uani 1 1 d .
H14A H 0.3858 0.9830 0.7097 0.041 Uiso 1 1 calc R
H14B H 0.4249 1.1057 0.6701 0.041 Uiso 1 1 calc R
C15 C 0.5000 1.1355(5) 0.7500 0.0317(10) Uani 1 2 d S
C16 C 0.3856(4) 1.2274(4) 0.76477(14) 0.0366(8) Uani 1 1 d .
H16A H 0.3079 1.1701 0.7659 0.044 Uiso 1 1 calc R
H16B H 0.4037 1.2712 0.8005 0.044 Uiso 1 1 calc R
C17 C 0.2944(4) 1.4466(4) 0.73280(15) 0.0403(8) Uani 1 1 d .
C18 C 0.2166(4) 1.4558(4) 0.77670(17) 0.0496(10) Uani 1 1 d .
H18 H 0.2145 1.3831 0.8025 0.060 Uiso 1 1 calc R
C19 C 0.1430(5) 1.5754(5) 0.78077(17) 0.0533(11) Uani 1 1 d .
H19 H 0.0905 1.5815 0.8102 0.064 Uiso 1 1 calc R
C20 C 0.2188(4) 1.6741(4) 0.70451(18) 0.0520(11) Uani 1 1 d .
H20 H 0.2219 1.7498 0.6801 0.062 Uiso 1 1 calc R
C21 C 0.2943(5) 1.5580(5) 0.69659(19) 0.0578(12) Uani 1 1 d .
H21 H 0.3455 1.5544 0.6667 0.069 Uiso 1 1 calc R
Co1 Co 0.5000 0.5000 0.5000 0.0288(2) Uani 1 2 d S
Co2 Co 0.0000 1.83649(7) 0.7500 0.0343(2) Uani 1 2 d S
N1 N 0.5144(3) 0.6562(3) 0.56497(13) 0.0399(7) Uani 1 1 d .
N2 N 0.1410(3) 1.6840(3) 0.74554(13) 0.0420(7) Uani 1 1 d .
O1 O 0.6034(3) 0.2572(5) 0.59419(17) 0.0939(15) Uani 1 1 d .
O2 O 0.6673(2) 0.4071(3) 0.53198(9) 0.0345(6) Uani 1 1 d .
O3 O 0.9460(3) -0.0607(3) 0.68249(13) 0.0604(8) Uani 1 1 d .
O4 O 1.1431(4) 0.0152(4) 0.6915(2) 0.1085(18) Uani 1 1 d .
O5 O 1.1343(2) 0.4573(4) 0.57080(19) 0.0940(14) Uani 1 1 d .
H5A H 1.1719 0.4244 0.5382 0.141 Uiso 1 1 d RD
O6 O 0.3915(2) 0.3558(3) 0.54841(12) 0.0549(8) Uani 1 1 d .
H6D H 0.4444 0.2766 0.5607 0.082 Uiso 1 1 d R
H6A H 0.3618 0.4051 0.5797 0.082 Uiso 1 1 d R
O7 O 0.5634(2) 0.9638(3) 0.68547(11) 0.0440(7) Uani 1 1 d .
O8 O 0.3685(3) 1.3349(3) 0.72252(11) 0.0485(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
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'
Co Co 0.3494 0.9721 '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 125.5(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 C2 117.7(3) . .
C7 C2 C3 120.3(3) . .
C7 C2 C1 121.1(3) . .
C3 C2 C1 118.5(3) . .
C2 C3 C4 119.9(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
O5 C4 C5 124.5(4) . .
O5 C4 C3 115.6(4) . .
C5 C4 C3 119.8(4) . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C7 119.3(3) . .
C5 C6 C8 119.8(3) . .
C7 C6 C8 120.8(3) . .
C2 C7 C6 119.9(4) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
O4 C8 O3 122.3(4) . .
O4 C8 C6 120.6(4) . .
O3 C8 C6 117.0(3) . .
N1 C9 C10 123.9(4) . .
N1 C9 H9 118.0 . .
C10 C9 H9 118.0 . .
C9 C10 C11 119.4(4) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
O7 C11 C10 116.7(3) . .
O7 C11 C12 125.4(3) . .
C10 C11 C12 117.8(3) . .
C11 C12 C13 118.0(3) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
N1 C13 C12 125.2(3) . .
N1 C13 H13 117.4 . .
C12 C13 H13 117.4 . .
O7 C14 C15 108.1(2) . .
O7 C14 H14A 110.1 . .
C15 C14 H14A 110.1 . .
O7 C14 H14B 110.1 . .
C15 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C14 C15 C14 112.0(4) . 2_656
C14 C15 C16 108.00(19) . .
C14 C15 C16 108.91(18) 2_656 .
C14 C15 C16 108.91(19) . 2_656
C14 C15 C16 108.00(19) 2_656 2_656
C16 C15 C16 111.0(4) . 2_656
O8 C16 C15 106.7(3) . .
O8 C16 H16A 110.4 . .
C15 C16 H16A 110.4 . .
O8 C16 H16B 110.4 . .
C15 C16 H16B 110.4 . .
H16A C16 H16B 108.6 . .
O8 C17 C21 117.2(3) . .
O8 C17 C18 124.4(3) . .
C21 C17 C18 118.4(4) . .
C19 C18 C17 117.6(4) . .
C19 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
N2 C19 C18 124.6(4) . .
N2 C19 H19 117.7 . .
C18 C19 H19 117.7 . .
N2 C20 C21 123.0(4) . .
N2 C20 H20 118.5 . .
C21 C20 H20 118.5 . .
C20 C21 C17 119.8(4) . .
C20 C21 H21 120.1 . .
C17 C21 H21 120.1 . .
O2 Co1 O2 180.000(1) . 3_666
O2 Co1 N1 90.11(10) . 3_666
O2 Co1 N1 89.89(10) 3_666 3_666
O2 Co1 N1 89.89(10) . .
O2 Co1 N1 90.11(10) 3_666 .
N1 Co1 N1 180.00(11) 3_666 .
O2 Co1 O6 91.08(9) . 3_666
O2 Co1 O6 88.92(9) 3_666 3_666
N1 Co1 O6 92.28(12) 3_666 3_666
N1 Co1 O6 87.72(12) . 3_666
O2 Co1 O6 88.92(9) . .
O2 Co1 O6 91.08(9) 3_666 .
N1 Co1 O6 87.72(12) 3_666 .
N1 Co1 O6 92.28(12) . .
O6 Co1 O6 180.0 3_666 .
O3 Co2 O3 120.7(2) 2_676 1_475
O3 Co2 N2 117.62(14) 2_676 2_556
O3 Co2 N2 103.18(13) 1_475 2_556
O3 Co2 N2 103.18(13) 2_676 .
O3 Co2 N2 117.62(14) 1_475 .
N2 Co2 N2 91.36(19) 2_556 .
C13 N1 C9 115.5(3) . .
C13 N1 Co1 123.2(2) . .
C9 N1 Co1 121.1(3) . .
C20 N2 C19 116.6(3) . .
C20 N2 Co2 123.9(3) . .
C19 N2 Co2 118.7(3) . .
C1 O2 Co1 131.7(2) . .
C8 O3 Co2 108.8(3) . 1_635
C4 O5 H5A 111.6 . .
Co1 O6 H6D 110.6 . .
Co1 O6 H6A 109.6 . .
H6D O6 H6A 109.5 . .
C11 O7 C14 117.3(3) . .
C17 O8 C16 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(4) .
C1 O1 1.242(5) .
C1 C2 1.514(5) .
C2 C7 1.375(5) .
C2 C3 1.380(6) .
C3 C4 1.384(6) .
C3 H3 0.9300 .
C4 O5 1.341(5) .
C4 C5 1.371(6) .
C5 C6 1.385(6) .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C6 C8 1.502(5) .
C7 H7 0.9300 .
C8 O4 1.207(5) .
C8 O3 1.254(5) .
C9 N1 1.334(5) .
C9 C10 1.366(6) .
C9 H9 0.9300 .
C10 C11 1.368(5) .
C10 H10 0.9300 .
C11 O7 1.348(4) .
C11 C12 1.377(5) .
C12 C13 1.378(5) .
C12 H12 0.9300 .
C13 N1 1.312(5) .
C13 H13 0.9300 .
C14 O7 1.419(4) .
C14 C15 1.517(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C14 1.517(4) 2_656
C15 C16 1.528(4) .
C15 C16 1.528(4) 2_656
C16 O8 1.445(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O8 1.335(4) .
C17 C21 1.369(5) .
C17 C18 1.385(6) .
C18 C19 1.366(6) .
C18 H18 0.9300 .
C19 N2 1.334(5) .
C19 H19 0.9300 .
C20 N2 1.328(5) .
C20 C21 1.364(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
Co1 O2 2.043(2) .
Co1 O2 2.043(2) 3_666
Co1 N1 2.157(3) 3_666
Co1 N1 2.157(3) .
Co1 O6 2.162(3) 3_666
Co1 O6 2.162(3) .
Co2 O3 1.955(3) 2_676
Co2 O3 1.955(3) 1_475
Co2 N2 2.054(3) 2_556
Co2 N2 2.054(3) .
O3 Co2 1.955(3) 1_635
O5 H5A 0.9600 .
O6 H6D 0.9600 .
O6 H6A 0.9600 .
