#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214974.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_7214974
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Zhang, Ming-Dao'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Construction of a series of metal--organic frameworks with a neutral
 tetradentate ligand and rigid carboxylate co-ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8274
_journal_paper_doi               10.1039/c2ce26236c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C50 H36 Co3 N4 O17'
_chemical_formula_sum            'C50 H36 Co3 N4 O17'
_chemical_formula_weight         1141.62
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 124.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.859(4)
_cell_length_b                   12.2673(18)
_cell_length_c                   17.083(3)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.433
_cell_measurement_theta_min      2.394
_cell_volume                     4633.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060
_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     330
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0346
_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)+(0.0490P)²+8.7497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                3547
_reflns_number_total             4079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26236c.txt
_cod_data_source_block           ql6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4633.6(12)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214974
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
C1 C 0.52716(18) 0.6017(3) 0.4334(3) 0.0496(9) Uani 1 1 d .
H1 H 0.5530 0.5419 0.4583 0.059 Uiso 1 1 calc R
C2 C 0.52260(18) 0.6667(3) 0.4942(2) 0.0513(9) Uani 1 1 d .
H2 H 0.5446 0.6497 0.5586 0.062 Uiso 1 1 calc R
C3 C 0.48549(14) 0.7577(2) 0.4604(2) 0.0343(7) Uani 1 1 d .
C4 C 0.45596(15) 0.7784(3) 0.3649(2) 0.0439(8) Uani 1 1 d .
H4 H 0.4319 0.8403 0.3387 0.053 Uiso 1 1 calc RD
C5 C 0.46184(16) 0.7081(3) 0.3079(2) 0.0454(8) Uani 1 1 d .
H5 H 0.4404 0.7234 0.2432 0.054 Uiso 1 1 calc R
C6 C 0.47669(13) 0.8281(2) 0.5223(2) 0.0326(6) Uani 1 1 d .
C7 C 0.49745(13) 0.7956(2) 0.6136(2) 0.0343(7) Uani 1 1 d .
H7 H 0.5204 0.7324 0.6388 0.041 Uiso 1 1 calc R
C8 C 0.48419(13) 0.8566(2) 0.66724(19) 0.0325(7) Uani 1 1 d .
C9 C 0.45097(14) 0.9518(2) 0.6335(2) 0.0336(7) Uani 1 1 d .
H9 H 0.4429 0.9922 0.6712 0.040 Uiso 1 1 calc R
C10 C 0.42971(13) 0.9863(2) 0.5413(2) 0.0319(6) Uani 1 1 d .
C11 C 0.44340(14) 0.9244(2) 0.4878(2) 0.0357(7) Uani 1 1 d .
H11 H 0.4299 0.9479 0.4270 0.043 Uiso 1 1 calc R
C12 C 0.39026(14) 1.0841(2) 0.4970(2) 0.0330(7) Uani 1 1 d .
C13 C 0.3809(2) 1.1583(3) 0.5461(3) 0.0684(13) Uani 1 1 d .
H13 H 0.3989 1.1487 0.6109 0.082 Uiso 1 1 calc R
C14 C 0.3445(2) 1.2489(4) 0.5002(3) 0.0720(14) Uani 1 1 d .
H14 H 0.3396 1.2985 0.5365 0.086 Uiso 1 1 calc R
C15 C 0.3252(2) 1.1941(3) 0.3627(3) 0.0659(13) Uani 1 1 d .
H15 H 0.3060 1.2040 0.2976 0.079 Uiso 1 1 calc R
C16 C 0.3601(2) 1.1031(3) 0.4024(3) 0.0650(13) Uani 1 1 d .
H16 H 0.3632 1.0536 0.3642 0.078 Uiso 1 1 calc R
C18 C 0.39975(14) 0.3812(2) 0.1786(2) 0.0361(7) Uani 1 1 d .
C19 C 0.36149(13) 0.2926(2) 0.1101(2) 0.0301(6) Uani 1 1 d .
C20 C 0.35042(13) 0.2896(2) 0.0207(2) 0.0300(6) Uani 1 1 d .
H20 H 0.3673 0.3425 0.0034 0.036 Uiso 1 1 calc R
C21 C 0.31445(12) 0.2085(2) -0.04371(19) 0.0277(6) Uani 1 1 d .
C22 C 0.28981(13) 0.1291(2) -0.0169(2) 0.0285(6) Uani 1 1 d .
H22 H 0.2654 0.0748 -0.0599 0.034 Uiso 1 1 calc R
C23 C 0.30130(13) 0.1301(2) 0.0727(2) 0.0293(6) Uani 1 1 d .
C24 C 0.33700(13) 0.2128(2) 0.1359(2) 0.0314(6) Uani 1 1 d .
H24 H 0.3445 0.2144 0.1961 0.038 Uiso 1 1 calc R
C25 C 0.27622(14) 0.0450(2) 0.1039(2) 0.0332(7) Uani 1 1 d .
C26 C 0.30239(13) 0.2086(2) -0.1411(2) 0.0305(6) Uani 1 1 d .
Co1 Co 0.5000 0.51889(4) 0.2500 0.02817(16) Uani 1 2 d S
Co2 Co 0.242699(19) 0.10031(3) -0.33437(3) 0.03300(14) Uani 1 1 d .
N1 N 0.49609(12) 0.6202(2) 0.33946(18) 0.0341(6) Uani 1 1 d .
N2 N 0.31651(12) 1.2687(2) 0.40877(18) 0.038 Uani 1 1 d .
O1 O 0.43170(11) 0.43383(19) 0.15740(16) 0.0464(6) Uani 1 1 d .
O2 O 0.39955(13) 0.3999(2) 0.24934(17) 0.0550(7) Uani 1 1 d .
O3 O 0.32675(11) 0.28085(18) -0.15997(16) 0.0444(6) Uani 1 1 d .
O4 O 0.26842(10) 0.13401(17) -0.19804(14) 0.0373(5) Uani 1 1 d .
O5 O 0.29207(12) 0.04414(19) 0.18814(16) 0.0496(6) Uani 1 1 d .
O6 O 0.23886(10) -0.02478(17) 0.04627(15) 0.0405(5) Uani 1 1 d .
O7 O 0.5000 0.8060(2) 0.7500 0.0449(8) Uani 1 2 d S
O1W O 0.16965(12) 0.00876(19) -0.34759(18) 0.0517(6) Uani 1 1 d D
H1W H 0.1779 -0.0564 -0.3410 0.078 Uiso 1 1 calc RD
H1WB H 0.1864 0.0170 -0.2935 0.078 Uiso 1 1 d RD
O2W O 0.31660(10) 0.1952(2) -0.31113(16) 0.0461(6) Uani 1 1 d DU
H2W3 H 0.3135 0.2615 -0.3010 0.069 Uiso 1 1 d RD
H2W4 H 0.3312 0.1962 -0.2444 0.069 Uiso 1 1 d RD
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
N1 C1 C2 123.1(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 116.0(3) . .
C4 C3 C6 121.3(3) . .
C2 C3 C6 122.7(3) . .
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 123.9(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C11 118.2(3) . .
C7 C6 C3 120.7(3) . .
C11 C6 C3 121.0(3) . .
C8 C7 C6 120.1(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O7 C8 C7 113.2(3) . .
O7 C8 C9 124.1(3) . .
C7 C8 C9 122.2(3) . .
C8 C9 C10 118.5(3) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 118.9(3) . .
C11 C10 C12 118.9(3) . .
C9 C10 C12 122.1(3) . .
C10 C11 C6 122.1(3) . .
C10 C11 H11 119.0 . .
C6 C11 H11 119.0 . .
C13 C12 C16 115.3(3) . .
C13 C12 C10 123.7(3) . .
C16 C12 C10 121.0(3) . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
N2 C14 C13 124.2(3) . .
N2 C14 H14 117.9 . .
C13 C14 H14 117.9 . .
N2 C15 C16 125.3(3) . .
N2 C15 H15 117.4 . .
C16 C15 H15 117.4 . .
C12 C16 C15 120.7(3) . .
C12 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O2 C18 O1 124.1(3) . .
O2 C18 C19 121.2(3) . .
O1 C18 C19 114.7(3) . .
C20 C19 C24 119.4(3) . .
C20 C19 C18 120.3(3) . .
C24 C19 C18 120.3(3) . .
C19 C20 C21 120.8(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C22 119.2(3) . .
C20 C21 C26 119.5(3) . .
C22 C21 C26 121.3(3) . .
C23 C22 C21 120.6(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.3(3) . .
C22 C23 C25 121.8(3) . .
C24 C23 C25 118.9(3) . .
C19 C24 C23 120.8(3) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
O5 C25 O6 119.7(3) . .
O5 C25 C23 119.3(3) . .
O6 C25 C23 121.0(3) . .
O5 C25 Co2 58.23(15) . 6_556
O6 C25 Co2 61.64(15) . 6_556
C23 C25 Co2 175.6(2) . 6_556
O3 C26 O4 124.6(3) . .
O3 C26 C21 118.1(3) . .
O4 C26 C21 117.3(2) . .
O1 Co1 O1 113.91(15) . 2_655
O1 Co1 N1 121.61(11) . .
O1 Co1 N1 98.48(10) 2_655 .
O1 Co1 N1 98.48(10) . 2_655
O1 Co1 N1 121.61(11) 2_655 2_655
N1 Co1 N1 103.97(15) . 2_655
O4 Co2 N2 100.54(9) . 7_565
O4 Co2 O5 100.92(9) . 6
N2 Co2 O5 158.54(9) 7_565 6
O4 Co2 O2W 90.03(9) . .
N2 Co2 O2W 90.00(10) 7_565 .
O5 Co2 O2W 90.13(10) 6 .
O4 Co2 O1W 85.66(9) . .
N2 Co2 O1W 90.21(10) 7_565 .
O5 Co2 O1W 91.26(10) 6 .
O2W Co2 O1W 175.65(9) . .
O4 Co2 O6 161.16(9) . 6
N2 Co2 O6 98.09(9) 7_565 6
O5 Co2 O6 60.48(8) 6 6
O2W Co2 O6 87.20(9) . 6
O1W Co2 O6 97.07(10) . 6
O4 Co2 C25 130.81(9) . 6
N2 Co2 C25 128.52(10) 7_565 6
O5 Co2 C25 30.11(9) 6 6
O2W Co2 C25 86.99(10) . 6
O1W Co2 C25 96.27(10) . 6
O6 Co2 C25 30.44(9) 6 6
C5 N1 C1 116.3(3) . .
C5 N1 Co1 121.2(2) . .
C1 N1 Co1 122.5(2) . .
C15 N2 C14 114.0(3) . .
C15 N2 Co2 120.1(2) . 7_565
C14 N2 Co2 125.8(2) . 7_565
C18 O1 Co1 121.6(2) . .
C26 O4 Co2 130.22(19) . .
C25 O5 Co2 91.66(18) . 6_556
C25 O6 Co2 87.92(17) . 6_556
C8 O7 C8 126.2(3) 2_656 .
Co2 O1W H1W 109.5 . .
Co2 O1W H1WB 85.9 . .
H1W O1W H1WB 91.9 . .
Co2 O2W H2W3 111.8 . .
Co2 O2W H2W4 86.4 . .
H2W3 O2W H2W4 76.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(4) .
C1 C2 1.369(5) .
C1 H1 0.9300 .
C2 C3 1.386(4) .
C2 H2 0.9300 .
C3 C4 1.373(4) .
C3 C6 1.484(4) .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 N1 1.317(4) .
C5 H5 0.9300 .
C6 C7 1.384(4) .
C6 C11 1.394(4) .
C7 C8 1.378(4) .
C7 H7 0.9300 .
C8 O7 1.372(3) .
C8 C9 1.381(4) .
C9 C10 1.403(4) .
C9 H9 0.9300 .
C10 C11 1.389(4) .
C10 C12 1.491(4) .
C11 H11 0.9300 .
C12 C13 1.355(5) .
C12 C16 1.355(5) .
C13 C14 1.390(5) .
C13 H13 0.9300 .
C14 N2 1.316(4) .
C14 H14 0.9300 .
C15 N2 1.312(4) .
C15 C16 1.365(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 O2 1.233(4) .
C18 O1 1.280(4) .
C18 C19 1.497(4) .
C19 C20 1.381(4) .
C19 C24 1.383(4) .
C20 C21 1.388(4) .
C20 H20 0.9300 .
C21 C22 1.393(4) .
C21 C26 1.503(4) .
C22 C23 1.379(4) .
C22 H22 0.9300 .
C23 C24 1.393(4) .
C23 C25 1.496(4) .
C24 H24 0.9300 .
C25 O5 1.247(4) .
C25 O6 1.260(4) .
C25 Co2 2.485(3) 6_556
C26 O3 1.248(4) .
C26 O4 1.268(3) .
Co1 O1 1.914(2) .
Co1 O1 1.914(2) 2_655
Co1 N1 2.018(2) .
Co1 N1 2.018(2) 2_655
Co2 O4 2.060(2) .
Co2 N2 2.105(3) 7_565
Co2 O5 2.114(2) 6
Co2 O2W 2.135(2) .
Co2 O1W 2.158(3) .
Co2 O6 2.188(2) 6
Co2 C25 2.485(3) 6
N2 Co2 2.105(3) 7_565
O5 Co2 2.114(2) 6_556
O6 Co2 2.188(2) 6_556
O7 C8 1.372(3) 2_656
O1W H1W 0.8200 .
O1W H1WB 0.7709 .
O2W H2W3 0.8453 .
O2W H2W4 0.9730 .
