#------------------------------------------------------------------------------
#$Date: 2017-11-07 05:10:30 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229510.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_7229510
loop_
_publ_author_name
'Lv, Sen'
'Wang, Yuan Ze'
'Zhang, Chong'
'Gu, Xu'
'Gong, Yun'
'Lin, Jianhua'
_publ_section_title
;
 Coordination polymer based perovskite device: matched energy levels and
 photocurrent enhancement in the absence or presence of methanol
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01682D
_journal_year                    2017
_chemical_formula_sum            'C66 H64 Co3 N8 O27'
_chemical_formula_weight         1578.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-18 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.2900(10)
_cell_angle_beta                 95.1460(10)
_cell_angle_gamma                105.614(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4462(7)
_cell_length_b                   9.5919(9)
_cell_length_c                   23.752(2)
_cell_measurement_reflns_used    1343
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.632
_cell_measurement_theta_min      2.844
_cell_volume                     1626.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8318
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             813
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0642
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                3222
_reflns_number_total             5626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01682d2.cif
_cod_data_source_block           160329f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7229510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.0000 0.0000 0.0280(3) Uani 1 2 d S
Co2 Co 0.16789(11) 0.26276(8) 0.53202(3) 0.0298(2) Uani 1 1 d .
N1 N 0.2204(7) 0.2049(5) 0.0157(2) 0.0418(13) Uani 1 1 d .
N2 N 0.5003(7) 0.6019(5) 0.1008(2) 0.0405(13) Uani 1 1 d .
H2 H 0.4527 0.6720 0.0919 0.049 Uiso 1 1 calc R
N3 N 0.8390(7) 1.5671(5) 0.41343(19) 0.0361(12) Uani 1 1 d .
N4 N 0.7921(7) 1.2081(5) 0.30525(19) 0.0366(12) Uani 1 1 d .
H4 H 0.7431 1.1268 0.3202 0.044 Uiso 1 1 calc R
O1 O 0.5526(6) -0.0270(4) 0.35765(16) 0.0423(11) Uani 1 1 d .
O2 O 0.3185(6) -0.2173(5) 0.37512(16) 0.0470(11) Uani 1 1 d .
O3 O 0.0721(6) -0.0571(4) 0.08217(15) 0.0358(10) Uani 1 1 d .
O4 O 0.2389(6) -0.2187(4) 0.07428(16) 0.0439(11) Uani 1 1 d .
O5 O 0.1409(6) 0.1678(4) 0.45003(16) 0.0420(11) Uani 1 1 d .
O6 O 0.2550(6) 0.4042(4) 0.45607(17) 0.0455(11) Uani 1 1 d .
O7 O 0.7357(8) 0.5468(5) 0.1564(2) 0.090(2) Uani 1 1 d .
O8 O 0.9190(7) 1.3079(5) 0.22600(18) 0.0601(13) Uani 1 1 d .
O9 O -0.1939(6) 0.1094(4) 0.03054(16) 0.0460(11) Uani 1 1 d .
H9C H -0.2081 0.1431 -0.0021 0.055 Uiso 1 1 d R
H9D H -0.1508 0.1801 0.0541 0.055 Uiso 1 1 d R
O10 O 0.1560(6) 0.0799(5) 0.57867(19) 0.0635(14) Uani 1 1 d .
H10C H 0.2452 0.0586 0.5985 0.076 Uiso 1 1 d R
H10D H 0.0691 0.0025 0.5709 0.076 Uiso 1 1 d R
O11 O 0.4676(5) 0.3117(4) 0.54511(16) 0.0466(11) Uani 1 1 d .
H11C H 0.5230 0.2708 0.5701 0.056 Uiso 1 1 d R
H11D H 0.5370 0.3966 0.5412 0.056 Uiso 1 1 d R
O12 O -0.1343(6) 0.1947(5) 0.52841(17) 0.0580(13) Uani 1 1 d .
H12C H -0.1868 0.2091 0.5574 0.070 Uiso 1 1 d R
H12D H -0.1589 0.1038 0.5222 0.070 Uiso 1 1 d R
O13 O 0.9555(7) 0.3527(5) 0.11079(19) 0.0775(16) Uani 1 1 d .
H13C H 0.8936 0.4151 0.1121 0.093 Uiso 1 1 d R
H13D H 0.9655 0.3197 0.1437 0.093 Uiso 1 1 d R
O14 O 0.505(3) 0.9700(14) 0.5207(5) 0.114(5) Uani 0.50 1 d P
H14C H 0.4870 0.9677 0.5556 0.136 Uiso 0.50 1 d PR
H14D H 0.5071 0.8862 0.5096 0.136 Uiso 0.50 1 d PR
C1 C 0.3987(9) -0.1201(6) 0.3432(2) 0.0326(14) Uani 1 1 d .
C2 C 0.1676(8) -0.1404(7) 0.1026(2) 0.0367(15) Uani 1 1 d .
C3 C 0.3099(8) -0.1202(6) 0.2831(2) 0.0294(13) Uani 1 1 d .
C4 C 0.2875(8) 0.0049(6) 0.2554(2) 0.0291(13) Uani 1 1 d .
C5 C 0.2307(8) -0.0080(6) 0.1972(2) 0.0320(14) Uani 1 1 d .
H5 H 0.2101 0.0722 0.1787 0.038 Uiso 1 1 calc R
C6 C 0.2043(8) -0.1364(6) 0.1664(2) 0.0284(13) Uani 1 1 d .
C7 C 0.2176(8) -0.2614(6) 0.1951(2) 0.0327(14) Uani 1 1 d .
H7 H 0.1936 -0.3496 0.1755 0.039 Uiso 1 1 calc R
C8 C 0.2666(8) -0.2523(6) 0.2527(2) 0.0360(15) Uani 1 1 d .
H8 H 0.2710 -0.3359 0.2718 0.043 Uiso 1 1 calc R
C9 C 0.2177(8) 0.2877(6) 0.4273(2) 0.0331(14) Uani 1 1 d .
C10 C 0.2702(8) 0.2848(6) 0.3676(2) 0.0308(14) Uani 1 1 d .
C11 C 0.2541(8) 0.1535(6) 0.3405(2) 0.0338(14) Uani 1 1 d .
H11 H 0.2041 0.0680 0.3587 0.041 Uiso 1 1 calc R
C12 C 0.3120(8) 0.1469(6) 0.2859(2) 0.0308(14) Uani 1 1 d .
C13 C 0.3868(8) 0.2767(6) 0.2600(2) 0.0386(15) Uani 1 1 d .
H13 H 0.4265 0.2748 0.2241 0.046 Uiso 1 1 calc R
C14 C 0.4032(9) 0.4086(6) 0.2867(3) 0.0424(16) Uani 1 1 d .
H14 H 0.4534 0.4940 0.2685 0.051 Uiso 1 1 calc R
C15 C 0.3443(8) 0.4147(6) 0.3413(2) 0.0382(15) Uani 1 1 d .
H15 H 0.3547 0.5032 0.3592 0.046 Uiso 1 1 calc R
C16 C 0.3658(9) 0.2138(6) 0.0548(3) 0.0472(18) Uani 1 1 d .
H16 H 0.4011 0.1296 0.0629 0.057 Uiso 1 1 calc R
C17 C 0.4663(9) 0.3402(7) 0.0837(3) 0.0457(17) Uani 1 1 d .
H17 H 0.5642 0.3400 0.1109 0.055 Uiso 1 1 calc R
C18 C 0.4180(9) 0.4669(6) 0.0715(2) 0.0373(15) Uani 1 1 d .
C19 C 0.2765(8) 0.4617(6) 0.0287(3) 0.0408(16) Uani 1 1 d .
H19 H 0.2456 0.5460 0.0178 0.049 Uiso 1 1 calc R
C20 C 0.1831(9) 0.3319(6) 0.0026(2) 0.0414(16) Uani 1 1 d .
H20 H 0.0883 0.3309 -0.0259 0.050 Uiso 1 1 calc R
C21 C 0.7746(9) 1.4297(7) 0.4288(2) 0.0418(16) Uani 1 1 d .
H21 H 0.7364 1.4134 0.4649 0.050 Uiso 1 1 calc R
C22 C 0.7615(8) 1.3107(6) 0.3941(2) 0.0386(15) Uani 1 1 d .
H22 H 0.7180 1.2174 0.4070 0.046 Uiso 1 1 calc R
C23 C 0.8145(8) 1.3328(6) 0.3395(2) 0.0300(14) Uani 1 1 d .
C24 C 0.8839(8) 1.4737(6) 0.3231(2) 0.0376(15) Uani 1 1 d .
H24 H 0.9240 1.4926 0.2872 0.045 Uiso 1 1 calc R
C25 C 0.8925(9) 1.5860(6) 0.3609(2) 0.0415(16) Uani 1 1 d .
H25 H 0.9382 1.6803 0.3492 0.050 Uiso 1 1 calc R
C26 C 0.6464(10) 0.6309(7) 0.1415(3) 0.0474(18) Uani 1 1 d .
C27 C 0.8385(9) 1.1999(6) 0.2509(3) 0.0362(15) Uani 1 1 d .
C28 C 0.6960(8) 0.7792(6) 0.1689(3) 0.0370(15) Uani 1 1 d .
C29 C 0.6778(9) 0.9018(6) 0.1404(3) 0.0402(16) Uani 1 1 d .
H29 H 0.6326 0.8926 0.1024 0.048 Uiso 1 1 calc R
C30 C 0.7247(8) 1.0355(6) 0.1669(2) 0.0377(15) Uani 1 1 d .
H30 H 0.7143 1.1160 0.1465 0.045 Uiso 1 1 calc R
C31 C 0.7882(8) 1.0522(6) 0.2244(2) 0.0344(14) Uani 1 1 d .
C32 C 0.8076(8) 0.9301(7) 0.2534(3) 0.0407(16) Uani 1 1 d .
H32 H 0.8506 0.9388 0.2916 0.049 Uiso 1 1 calc R
C33 C 0.7634(8) 0.7961(7) 0.2257(3) 0.0420(16) Uani 1 1 d .
H33 H 0.7791 0.7161 0.2455 0.050 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 0.0033 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
O3 Co1 O3 180.0(2) 2 .
O3 Co1 O9 91.13(14) 2 2
O3 Co1 O9 88.87(14) . 2
O3 Co1 O9 88.87(14) 2 .
O3 Co1 O9 91.13(14) . .
O9 Co1 O9 180.00(18) 2 .
O3 Co1 N1 92.10(17) 2 .
O3 Co1 N1 87.90(17) . .
O9 Co1 N1 92.35(17) 2 .
O9 Co1 N1 87.65(17) . .
O3 Co1 N1 87.90(17) 2 2
O3 Co1 N1 92.10(17) . 2
O9 Co1 N1 87.65(17) 2 2
O9 Co1 N1 92.35(17) . 2
N1 Co1 N1 180.0(3) . 2
O10 Co2 N3 108.75(19) . 2_676
O10 Co2 O5 98.77(17) . .
N3 Co2 O5 151.40(17) 2_676 .
O10 Co2 O11 87.82(16) . .
N3 Co2 O11 92.32(17) 2_676 .
O5 Co2 O11 96.43(15) . .
O10 Co2 O12 84.89(17) . .
N3 Co2 O12 87.66(18) 2_676 .
O5 Co2 O12 87.17(16) . .
O11 Co2 O12 172.30(15) . .
O10 Co2 O6 152.28(17) . .
N3 Co2 O6 95.97(17) 2_676 .
O5 Co2 O6 59.53(15) . .
O11 Co2 O6 78.63(15) . .
O12 Co2 O6 109.04(15) . .
C16 N1 C20 115.6(5) . .
C16 N1 Co1 120.4(4) . .
C20 N1 Co1 119.9(4) . .
C26 N2 C18 126.4(5) . .
C21 N3 C25 116.2(5) . .
C21 N3 Co2 119.9(4) . 2_676
C25 N3 Co2 123.7(4) . 2_676
C27 N4 C23 128.1(5) . .
C2 O3 Co1 133.8(4) . .
C9 O5 Co2 94.0(3) . .
C9 O6 Co2 86.4(4) . .
O2 C1 O1 123.8(6) . .
O2 C1 C3 117.7(5) . .
O1 C1 C3 118.4(5) . .
O4 C2 O3 125.5(5) . .
O4 C2 C6 118.4(5) . .
O3 C2 C6 116.0(5) . .
C8 C3 C4 119.4(5) . .
C8 C3 C1 115.9(5) . .
C4 C3 C1 124.3(5) . .
C5 C4 C3 117.8(5) . .
C5 C4 C12 119.2(5) . .
C3 C4 C12 123.0(5) . .
C6 C5 C4 122.3(5) . .
C5 C6 C7 119.0(5) . .
C5 C6 C2 120.4(5) . .
C7 C6 C2 120.6(5) . .
C8 C7 C6 119.5(5) . .
C7 C8 C3 121.6(5) . .
O6 C9 O5 119.5(5) . .
O6 C9 C10 121.4(6) . .
O5 C9 C10 119.1(5) . .
C11 C10 C15 120.5(5) . .
C11 C10 C9 119.7(5) . .
C15 C10 C9 119.7(5) . .
C10 C11 C12 121.2(6) . .
C13 C12 C11 118.0(5) . .
C13 C12 C4 120.7(5) . .
C11 C12 C4 121.3(5) . .
C14 C13 C12 121.3(6) . .
C13 C14 C15 120.5(6) . .
C10 C15 C14 118.5(5) . .
N1 C16 C17 124.2(5) . .
C16 C17 C18 118.6(6) . .
C17 C18 C19 118.0(6) . .
C17 C18 N2 124.4(6) . .
C19 C18 N2 117.6(5) . .
C20 C19 C18 119.5(6) . .
N1 C20 C19 123.8(6) . .
N3 C21 C22 123.9(5) . .
C21 C22 C23 118.9(6) . .
C24 C23 C22 118.2(5) . .
C24 C23 N4 125.3(5) . .
C22 C23 N4 116.6(5) . .
C23 C24 C25 118.8(5) . .
N3 C25 C24 124.0(6) . .
O7 C26 N2 124.9(6) . .
O7 C26 C28 119.5(6) . .
N2 C26 C28 115.6(5) . .
O8 C27 N4 122.1(5) . .
O8 C27 C31 122.1(6) . .
N4 C27 C31 115.7(5) . .
C33 C28 C29 117.9(5) . .
C33 C28 C26 118.8(5) . .
C29 C28 C26 123.3(6) . .
C30 C29 C28 121.6(6) . .
C29 C30 C31 120.6(5) . .
C32 C31 C30 118.3(5) . .
C32 C31 C27 123.4(6) . .
C30 C31 C27 118.3(5) . .
C31 C32 C33 120.5(6) . .
C28 C33 C32 121.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.093(4) 2
Co1 O3 2.093(4) .
Co1 O9 2.170(4) 2
Co1 O9 2.170(4) .
Co1 N1 2.200(5) .
Co1 N1 2.200(5) 2
Co2 O10 2.066(4) .
Co2 N3 2.093(4) 2_676
Co2 O5 2.116(4) .
Co2 O11 2.146(4) .
Co2 O12 2.162(4) .
Co2 O6 2.297(4) .
N1 C16 1.345(7) .
N1 C20 1.353(7) .
N2 C26 1.357(7) .
N2 C18 1.423(7) .
N3 C21 1.341(7) .
N3 C25 1.343(7) .
N3 Co2 2.093(4) 2_676
N4 C27 1.372(7) .
N4 C23 1.407(6) .
O1 C1 1.267(7) .
O2 C1 1.260(6) .
O3 C2 1.276(6) .
O4 C2 1.253(7) .
O5 C9 1.284(7) .
O6 C9 1.259(6) .
O7 C26 1.211(7) .
O8 C27 1.233(7) .
O14 O14 1.15(2) 2_676
C1 C3 1.517(7) .
C2 C6 1.514(7) .
C3 C8 1.400(7) .
C3 C4 1.413(7) .
C4 C5 1.404(7) .
C4 C12 1.498(7) .
C5 C6 1.388(7) .
C6 C7 1.405(7) .
C7 C8 1.380(7) .
C9 C10 1.506(8) .
C10 C11 1.382(7) .
C10 C15 1.397(8) .
C11 C12 1.411(7) .
C12 C13 1.390(7) .
C13 C14 1.382(8) .
C14 C15 1.411(8) .
C16 C17 1.383(8) .
C17 C18 1.382(8) .
C18 C19 1.387(8) .
C19 C20 1.366(8) .
C21 C22 1.381(8) .
C22 C23 1.389(7) .
C23 C24 1.382(8) .
C24 C25 1.383(7) .
C26 C28 1.499(8) .
C27 C31 1.485(8) .
C28 C33 1.390(8) .
C28 C29 1.393(8) .
C29 C30 1.370(7) .
C30 C31 1.399(7) .
C31 C32 1.395(8) .
C32 C33 1.384(8) .
