#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:09:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235285.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_7235285
loop_
_publ_author_name
'Zou, Yang'
'Li, Yuanyuan'
'Yu, Chaoyong'
'Yin, Fei'
'Lah, Myoung Soo'
_publ_section_title
;
 A supramoleculear self-assembled flexible open framework based on the
 coordination of honeycomb layers possessing octahedral and tetrahedral
 CoII geometries
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              19889
_journal_paper_doi               10.1039/c3ra43290d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C36 H19 Cl Co2 N5 O12'
_chemical_formula_sum            'C36 H19 Cl Co2 N5 O12'
_chemical_formula_weight         866.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.015(6)
_cell_length_b                   17.421(9)
_cell_length_c                   29.938(17)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.33
_cell_volume                     5731(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '2θ/ω 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  0.1257
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0797
_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)+(0.0970P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                4132
_reflns_number_total             10082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43290d_2.cif
_cod_data_source_block           111211ap21c
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               7235285
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 0.60059(7) 0.49921(4) 0.21924(3) 0.0524(3) Uani 1 1 d .
Co2 Co 0.87974(7) 0.48609(5) 0.28660(3) 0.0611(3) Uani 1 1 d .
Cl1 Cl 0.41867(14) 0.50103(11) 0.18043(6) 0.0774(5) Uani 1 1 d .
N1 N 0.5003(5) 0.8523(3) 0.38967(18) 0.0783(18) Uani 1 1 d .
H1A H 0.4827 0.8933 0.3746 0.094 Uiso 1 1 calc R
N2 N 0.1533(4) 1.0331(3) 0.54903(16) 0.0628(15) Uani 1 1 d .
H2A H 0.1408 1.0679 0.5288 0.075 Uiso 1 1 calc R
N3 N 0.4964(4) 1.1465(3) 0.39671(18) 0.0732(17) Uani 1 1 d .
H3A H 0.5507 1.1115 0.4019 0.088 Uiso 1 1 calc R
O1 O 0.5051(5) 0.8039(3) 0.45870(16) 0.0985(18) Uani 1 1 d .
O2 O 0.2787(4) 0.9353(3) 0.57147(14) 0.0698(13) Uani 1 1 d .
O3 O 0.3075(4) 1.1839(3) 0.41467(17) 0.0948(18) Uani 1 1 d .
O4 O 0.6191(4) 0.5952(2) 0.25232(16) 0.0623(11) Uani 1 1 d .
O5 O 0.7568(4) 0.5639(2) 0.30716(14) 0.0680(12) Uani 1 1 d .
O6 O 0.8497(5) 0.5120(3) 0.22045(18) 0.0847(16) Uani 1 1 d .
O7 O 0.7086(4) 0.4661(3) 0.17311(15) 0.0793(14) Uani 1 1 d .
O8 O 0.7665(4) 0.3930(2) 0.28476(16) 0.0786(14) Uani 1 1 d .
O9 O 0.5754(4) 0.4218(3) 0.26477(15) 0.0718(13) Uani 1 1 d .
C1 C 0.4269(5) 0.9290(3) 0.44844(19) 0.0476(14) Uani 1 1 d .
C2 C 0.3650(5) 0.9265(3) 0.48676(18) 0.0487(14) Uani 1 1 d .
H2 H 0.3610 0.8810 0.5028 0.058 Uiso 1 1 calc R
C3 C 0.3091(5) 0.9916(3) 0.50122(18) 0.0468(14) Uani 1 1 d .
C4 C 0.3166(5) 1.0604(3) 0.47858(18) 0.0493(15) Uani 1 1 d .
H4 H 0.2780 1.1041 0.4885 0.059 Uiso 1 1 calc R
C5 C 0.3828(5) 1.0632(3) 0.44067(17) 0.0443(14) Uani 1 1 d .
C6 C 0.4369(5) 0.9969(3) 0.42562(19) 0.0526(15) Uani 1 1 d .
H6 H 0.4800 0.9984 0.4000 0.063 Uiso 1 1 calc R
C7 C 0.4807(6) 0.8551(4) 0.4329(2) 0.0611(17) Uani 1 1 d .
C8 C 0.5463(6) 0.7906(4) 0.3654(2) 0.0630(18) Uani 1 1 d .
C9 C 0.5092(6) 0.7831(4) 0.3220(2) 0.0666(18) Uani 1 1 d .
H9 H 0.4560 0.8191 0.3085 0.080 Uiso 1 1 calc R
C10 C 0.5487(5) 0.7231(4) 0.2972(2) 0.0581(16) Uani 1 1 d .
H10 H 0.5217 0.7184 0.2672 0.070 Uiso 1 1 calc R
C11 C 0.6290(5) 0.6691(3) 0.3167(2) 0.0578(17) Uani 1 1 d .
C12 C 0.6693(7) 0.6792(4) 0.3609(3) 0.089(2) Uani 1 1 d .
H12 H 0.7266 0.6458 0.3743 0.107 Uiso 1 1 calc R
C13 C 0.6255(7) 0.7381(4) 0.3849(2) 0.085(2) Uani 1 1 d .
H13 H 0.6500 0.7428 0.4151 0.103 Uiso 1 1 calc R
C14 C 0.6741(6) 0.6038(3) 0.2901(2) 0.0493(15) Uani 1 1 d .
C15 C 0.2456(5) 0.9846(4) 0.5447(2) 0.0522(15) Uani 1 1 d .
C16 C 0.0741(5) 1.0316(4) 0.5847(2) 0.0615(17) Uani 1 1 d .
C17 C 0.1117(6) 1.0064(4) 0.6264(2) 0.074(2) Uani 1 1 d .
H17 H 0.1920 0.9918 0.6332 0.089 Uiso 1 1 calc R
C18 C 0.0257(6) 1.0031(4) 0.6587(2) 0.072(2) Uani 1 1 d .
H18 H 0.0502 0.9852 0.6872 0.086 Uiso 1 1 calc R
C19 C -0.0902(5) 1.0246(4) 0.6502(2) 0.0600(17) Uani 1 1 d .
C20 C -0.1255(6) 1.0512(4) 0.6076(2) 0.079(2) Uani 1 1 d .
H20 H -0.2056 1.0667 0.6011 0.095 Uiso 1 1 calc R
C21 C -0.0435(5) 1.0549(4) 0.5746(2) 0.0659(18) Uani 1 1 d .
H21 H -0.0678 1.0730 0.5461 0.079 Uiso 1 1 calc R
C22 C 0.8163(7) 0.4850(4) 0.1838(3) 0.0656(18) Uani 1 1 d .
C23 C 0.3904(6) 1.1370(4) 0.4170(2) 0.0668(19) Uani 1 1 d .
C24 C 0.5273(6) 1.2062(3) 0.3686(2) 0.0598(17) Uani 1 1 d .
C25 C 0.4499(6) 1.2582(4) 0.3501(2) 0.080(2) Uani 1 1 d .
H25 H 0.3682 1.2565 0.3562 0.096 Uiso 1 1 calc R
C26 C 0.4900(5) 1.3146(4) 0.3220(2) 0.074(2) Uani 1 1 d .
H26 H 0.4343 1.3486 0.3081 0.089 Uiso 1 1 calc R
C27 C 0.6108(5) 1.3208(3) 0.3144(2) 0.0553(16) Uani 1 1 d .
C28 C 0.6887(6) 1.2695(4) 0.3338(3) 0.094(3) Uani 1 1 d .
H28 H 0.7716 1.2743 0.3303 0.113 Uiso 1 1 calc R
C29 C 0.6468(6) 1.2094(4) 0.3591(3) 0.093(3) Uani 1 1 d .
H29 H 0.7003 1.1711 0.3696 0.112 Uiso 1 1 calc R
C30 C 0.6552(6) 0.3829(4) 0.2858(2) 0.0622(18) Uani 1 1 d .
N1S N 1.1191(8) 0.3036(5) 0.2546(4) 0.167(4) Uani 1 1 d .
N2S N 1.2287(8) 0.5793(7) 0.2902(4) 0.176(4) Uani 1 1 d .
O1S O 1.0172(5) 0.4111(4) 0.2689(2) 0.114(2) Uani 1 1 d .
O2S O 1.0184(5) 0.5702(3) 0.2865(2) 0.1111(19) Uani 1 1 d .
O3S O 0.9259(5) 0.4643(3) 0.35465(18) 0.1065(17) Uani 1 1 d .
C1S C 1.0301(9) 0.3470(7) 0.2699(4) 0.162(5) Uani 1 1 d .
H1S H 0.9699 0.3198 0.2835 0.195 Uiso 1 1 calc R
C2S C 1.2142(11) 0.3439(8) 0.2284(5) 0.207(6) Uani 1 1 d .
C3S C 1.1392(14) 0.2212(8) 0.2636(6) 0.229(7) Uani 1 1 d .
C4S C 1.1224(10) 0.5473(7) 0.3026(4) 0.133(4) Uani 1 1 d .
C5S C 1.2288(13) 0.6391(9) 0.2553(5) 0.207(7) Uani 1 1 d .
C6S C 1.3470(9) 0.5487(9) 0.3106(5) 0.198(6) 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'
Cl Cl 0.1484 0.1585 '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_3
O4 Co1 O9 104.7(2) .
O4 Co1 O7 124.12(18) .
O9 Co1 O7 114.14(19) .
O4 Co1 Cl1 108.02(14) .
O9 Co1 Cl1 101.90(15) .
O7 Co1 Cl1 101.65(16) .
O6 Co2 O5 94.56(18) .
O6 Co2 O8 95.3(2) .
O5 Co2 O8 96.80(18) .
O6 Co2 O1S 87.9(2) .
O5 Co2 O1S 175.1(2) .
O8 Co2 O1S 87.1(2) .
O6 Co2 O3S 174.9(2) .
O5 Co2 O3S 87.06(19) .
O8 Co2 O3S 89.4(2) .
O1S Co2 O3S 90.1(2) .
O6 Co2 O2S 85.1(2) .
O5 Co2 O2S 92.0(2) .
O8 Co2 O2S 171.2(2) .
O1S Co2 O2S 84.1(2) .
O3S Co2 O2S 90.0(2) .
C7 N1 C8 128.3(6) .
C7 N1 H1A 115.9 .
C8 N1 H1A 115.9 .
C15 N2 C16 124.8(5) .
C15 N2 H2A 117.6 .
C16 N2 H2A 117.6 .
C23 N3 C24 127.7(5) .
C23 N3 H3A 116.1 .
C24 N3 H3A 116.1 .
C14 O4 Co1 126.0(4) .
C14 O5 Co2 137.6(4) .
C22 O6 Co2 143.4(5) .
C22 O7 Co1 110.5(4) .
C30 O8 Co2 135.6(4) .
C30 O9 Co1 126.8(4) .
C6 C1 C2 120.3(5) .
C6 C1 C7 122.3(5) .
C2 C1 C7 117.4(5) .
C3 C2 C1 119.7(5) .
C3 C2 H2 120.2 .
C1 C2 H2 120.2 .
C2 C3 C4 121.2(5) .
C2 C3 C15 116.4(5) .
C4 C3 C15 122.3(5) .
C3 C4 C5 118.9(5) .
C3 C4 H4 120.6 .
C5 C4 H4 120.6 .
C6 C5 C4 119.7(5) .
C6 C5 C23 121.9(5) .
C4 C5 C23 118.3(5) .
C1 C6 C5 120.2(5) .
C1 C6 H6 119.9 .
C5 C6 H6 119.9 .
O1 C7 N1 123.8(6) .
O1 C7 C1 120.8(6) .
N1 C7 C1 115.4(6) .
C9 C8 C13 119.4(6) .
C9 C8 N1 118.5(6) .
C13 C8 N1 122.0(6) .
C8 C9 C10 120.8(6) .
C8 C9 H9 119.6 .
C10 C9 H9 119.6 .
C9 C10 C11 120.3(6) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
C12 C11 C10 118.0(6) .
C12 C11 C14 120.9(6) .
C10 C11 C14 121.0(6) .
C13 C12 C11 120.1(7) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C12 C13 C8 121.2(7) .
C12 C13 H13 119.4 .
C8 C13 H13 119.4 .
O5 C14 O4 127.3(6) .
O5 C14 C11 118.2(6) .
O4 C14 C11 114.5(6) .
O2 C15 N2 125.4(5) .
O2 C15 C3 119.1(5) .
N2 C15 C3 115.5(5) .
C17 C16 C21 121.3(5) .
C17 C16 N2 122.1(5) .
C21 C16 N2 116.6(6) .
C16 C17 C18 118.1(6) .
C16 C17 H17 120.9 .
C18 C17 H17 120.9 .
C19 C18 C17 122.4(6) .
C19 C18 H18 118.8 .
C17 C18 H18 118.8 .
C18 C19 C20 118.2(5) .
C18 C19 C22 122.0(6) 4_476
C20 C19 C22 119.6(6) 4_476
C19 C20 C21 121.1(6) .
C19 C20 H20 119.5 .
C21 C20 H20 119.5 .
C16 C21 C20 118.8(6) .
C16 C21 H21 120.6 .
C20 C21 H21 120.6 .
O6 C22 O7 123.4(6) .
O6 C22 C19 117.8(6) 4_675
O7 C22 C19 118.8(7) 4_675
O3 C23 N3 123.6(6) .
O3 C23 C5 122.8(5) .
N3 C23 C5 113.5(6) .
C25 C24 C29 118.8(6) .
C25 C24 N3 125.4(5) .
C29 C24 N3 115.8(6) .
C24 C25 C26 120.7(6) .
C24 C25 H25 119.7 .
C26 C25 H25 119.7 .
C27 C26 C25 120.7(6) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C28 C27 C26 118.4(6) .
C28 C27 C30 120.5(5) 1_565
C26 C27 C30 121.1(6) 1_565
C27 C28 C29 120.7(6) .
C27 C28 H28 119.6 .
C29 C28 H28 119.6 .
C24 C29 C28 120.3(6) .
C24 C29 H29 119.8 .
C28 C29 H29 119.8 .
O8 C30 O9 125.0(6) .
O8 C30 C27 119.0(6) 1_545
O9 C30 C27 116.0(6) 1_545
C1S N1S C3S 126.0(11) .
C1S N1S C2S 117.4(10) .
C3S N1S C2S 116.4(9) .
C4S N2S C5S 121.4(12) .
C4S N2S C6S 118.7(12) .
C5S N2S C6S 119.7(10) .
C1S O1S Co2 134.7(6) .
C4S O2S Co2 114.4(6) .
O1S C1S N1S 130.0(10) .
O1S C1S H1S 115.0 .
N1S C1S H1S 115.0 .
O2S C4S N2S 122.2(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.947(4) .
Co1 O9 1.951(4) .
Co1 O7 1.971(4) .
Co1 Cl1 2.246(2) .
Co2 O6 2.036(6) .
Co2 O5 2.042(4) .
Co2 O8 2.044(5) .
Co2 O1S 2.095(5) .
Co2 O3S 2.100(6) .
Co2 O2S 2.117(6) .
N1 C7 1.326(7) .
N1 C8 1.411(7) .
N1 H1A 0.8600 .
N2 C15 1.336(7) .
N2 C16 1.425(6) .
N2 H2A 0.8600 .
N3 C23 1.363(7) .
N3 C24 1.395(7) .
N3 H3A 0.8600 .
O1 C7 1.199(7) .
O2 C15 1.214(6) .
O3 C23 1.223(7) .
O4 C14 1.253(7) .
O5 C14 1.229(7) .
O6 C22 1.226(8) .
O7 C22 1.251(8) .
O8 C30 1.240(7) .
O9 C30 1.246(7) .
C1 C6 1.373(7) .
C1 C2 1.375(7) .
C1 C7 1.505(8) .
C2 C3 1.375(7) .
C2 H2 0.9300 .
C3 C4 1.382(7) .
C3 C15 1.524(7) .
C4 C5 1.392(7) .
C4 H4 0.9300 .
C5 C6 1.390(7) .
C5 C23 1.474(8) .
C6 H6 0.9300 .
C8 C9 1.340(8) .
C8 C13 1.367(9) .
C9 C10 1.371(8) .
C9 H9 0.9300 .
C10 C11 1.392(8) .
C10 H10 0.9300 .
C11 C12 1.376(9) .
C11 C14 1.493(8) .
C12 C13 1.360(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C16 C17 1.359(9) .
C16 C21 1.372(8) .
C17 C18 1.402(8) .
C17 H17 0.9300 .
C18 C19 1.339(8) .
C18 H18 0.9300 .
C19 C20 1.385(8) .
C19 C22 1.499(8) 4_476
C20 C21 1.386(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C19 1.499(8) 4_675
C24 C25 1.338(8) .
C24 C29 1.367(8) .
C25 C26 1.387(8) .
C25 H25 0.9300 .
C26 C27 1.368(7) .
C26 H26 0.9300 .
C27 C28 1.343(8) .
C27 C30 1.484(8) 1_565
C28 C29 1.390(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C27 1.484(8) 1_545
N1S C1S 1.345(11) .
N1S C3S 1.474(14) .
N1S C2S 1.523(13) .
N2S C4S 1.370(11) .
N2S C5S 1.476(15) .
N2S C6S 1.498(15) .
O1S C1S 1.127(10) .
O2S C4S 1.275(12) .
C1S H1S 0.9300 .
