#------------------------------------------------------------------------------
#$Date: 2021-04-13 12:27:35 +0300 (Tue, 13 Apr 2021) $
#$Revision: 264084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561685.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_1561685
loop_
_publ_author_name
'Yu, Xianglin'
'Toh, Yong Siang'
'Zhao, Jun'
'Nie, Lina'
'Ye, Kaiqi'
'Wang, Yue'
'Li, Dongsheng'
'Zhang, Qichun'
_publ_section_title
;
 Surfactant-thermal method to prepare two new cobalt metal-organic
 frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              14
_journal_page_last               18
_journal_paper_doi               10.1016/j.jssc.2015.08.048
_journal_volume                  232
_journal_year                    2015
_chemical_formula_sum            'C27 H11 Co3 O18'
_chemical_formula_weight         800.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 110.0934(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5837(3)
_cell_length_b                   12.6430(3)
_cell_length_c                   13.9294(4)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.78
_cell_volume                     1585.05(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         3.114
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+3.1276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3488
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc3.cif
_cod_data_source_block           ntu-z34
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1561685
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6961(3) 0.89905(19) 0.87428(18) 0.0096(4) Uani 1 1 d . . . . .
C2 C 0.8370(3) 0.9452(2) 0.86749(18) 0.0099(4) Uani 1 1 d . . . . .
C3 C 0.8496(3) 1.0553(2) 0.87222(18) 0.0119(5) Uani 1 1 d . . . . .
H3 H 0.7687 1.0972 0.8748 0.014 Uiso 1 1 calc R U . . .
C4 C 0.9800(3) 1.1036(2) 0.87320(19) 0.0130(5) Uani 1 1 d D . . . .
C5 C 1.1002(3) 1.0425(2) 0.87096(18) 0.0111(5) Uani 1 1 d . . . . .
H5 H 1.1894 1.0755 0.8714 0.013 Uiso 1 1 calc R U . . .
C6 C 1.0882(2) 0.93279(19) 0.86816(17) 0.0088(4) Uani 1 1 d . . . . .
C7 C 0.9559(3) 0.88379(19) 0.86552(18) 0.0096(4) Uani 1 1 d . . . . .
H7 H 0.9477 0.8089 0.8624 0.012 Uiso 1 1 calc R U . . .
C8 C 1.2167(3) 0.86944(19) 0.86290(17) 0.0094(4) Uani 1 1 d . . . . .
C9 C 0.5151(3) 0.77298(19) 1.07500(18) 0.0099(4) Uani 1 1 d . . . . .
C10 C 0.5107(3) 0.70944(18) 1.16579(18) 0.0090(4) Uani 1 1 d . . . . .
C11 C 0.5000 0.7638(3) 1.2500 0.0092(6) Uani 1 2 d S T P . .
H11 H 0.5000 0.8389 1.2500 0.011 Uiso 1 2 calc R U P . .
C12 C 0.5000 0.4255(3) 1.2500 0.0097(6) Uani 1 2 d S T P . .
C13 C 0.5000 0.5443(3) 1.2500 0.0101(6) Uani 1 2 d S T P . .
C14 C 0.5129(3) 0.59974(19) 1.16643(18) 0.0103(4) Uani 1 1 d . . . . .
H14 H 0.5232 0.5622 1.1102 0.012 Uiso 1 1 calc R U . . .
Co1 Co 0.43542(3) 0.77487(2) 0.84285(2) 0.00718(9) Uani 1 1 d . . . . .
Co2 Co 0.5000 1.0000 1.0000 0.00558(10) Uani 1 2 d S . P . .
O1 O 0.63745(19) 0.81584(14) 0.82347(13) 0.0106(3) Uani 1 1 d . . . . .
O2 O 0.6447(2) 0.94597(16) 0.93251(14) 0.0167(4) Uani 1 1 d . . . . .
O3 O 1.20358(19) 0.77299(14) 0.84136(14) 0.0136(4) Uani 1 1 d . . . . .
O4 O 1.34002(18) 0.91555(13) 0.87522(13) 0.0099(3) Uani 1 1 d . . . . .
O5 O 0.4713(2) 1.12925(14) 0.91151(13) 0.0163(4) Uani 1 1 d . . . . .
O6 O 0.5015(2) 0.72376(14) 0.99333(13) 0.0138(4) Uani 1 1 d . . . . .
O7 O 0.4486(2) 0.62014(13) 0.81104(13) 0.0126(4) Uani 1 1 d . . . . .
C15 C 1.0016(16) 1.2193(8) 0.8882(19) 0.019(2) Uani 0.52(3) 1 d D U P A 1
O8 O 0.9105(13) 1.2737(6) 0.9123(11) 0.0236(19) Uani 0.52(3) 1 d D U P A 1
O9 O 1.1282(15) 1.2516(14) 0.8902(14) 0.033(3) Uani 0.52(3) 1 d D U P A 1
H1O H 1.1319 1.3083 0.8526 0.050 Uiso 0.52(3) 1 d R U P A 1
C15A C 0.988(2) 1.2226(8) 0.877(2) 0.024(3) Uani 0.48(3) 1 d D U P A 2
O8A O 0.8725(16) 1.2736(8) 0.8730(16) 0.037(2) Uani 0.48(3) 1 d D U P A 2
O9A O 1.1049(16) 1.2669(14) 0.8714(14) 0.028(2) Uani 0.48(3) 1 d D U P A 2
H2O H 1.1528 1.3139 0.9184 0.042 Uiso 0.48(3) 1 d R U P A 2
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'
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 123.8(2) . .
O2 C1 C2 115.1(2) . .
O1 C1 C2 121.0(2) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 123.1(2) . .
C3 C2 C1 116.6(2) . .
C4 C3 C2 120.1(2) . .
C3 C4 C5 120.3(2) . .
C3 C4 C15 121.1(5) . .
C5 C4 C15 118.2(5) . .
C3 C4 C15A 118.3(6) . .
C5 C4 C15A 121.4(6) . .
C6 C5 C4 119.4(2) . .
C5 C6 C7 120.5(2) . .
C5 C6 C8 118.4(2) . .
C7 C6 C8 121.1(2) . .
C2 C7 C6 119.6(2) . .
O3 C8 O4 119.3(2) . .
O3 C8 C6 121.2(2) . .
O4 C8 C6 119.4(2) . .
O3 C8 Co1 61.86(12) . 1_655
O4 C8 Co1 57.46(12) . 1_655
C6 C8 Co1 174.87(17) . 1_655
O5 C9 O6 126.5(2) 3_677 .
O5 C9 C10 115.6(2) 3_677 .
O6 C9 C10 117.9(2) . .
C14 C10 C11 119.5(2) . .
C14 C10 C9 122.2(2) . .
C11 C10 C9 118.3(2) . .
C10 C11 C10 120.9(3) 2_657 .
O7 C12 O7 125.5(3) 3_667 4_566
O7 C12 C13 117.26(15) 3_667 .
O7 C12 C13 117.26(15) 4_566 .
C14 C13 C14 120.0(3) 2_657 .
C14 C13 C12 120.02(15) 2_657 .
C14 C13 C12 120.02(15) . .
C10 C14 C13 120.0(2) . .
O7 Co1 O6 84.23(7) . .
O7 Co1 O1 94.61(7) . .
O6 Co1 O1 103.35(7) . .
O7 Co1 O4 157.58(7) . 1_455
O6 Co1 O4 92.91(7) . 1_455
O1 Co1 O4 107.66(7) . 1_455
O7 Co1 O3 97.23(7) . 1_455
O6 Co1 O3 87.89(7) . 1_455
O1 Co1 O3 164.44(7) . 1_455
O4 Co1 O3 60.40(6) 1_455 1_455
O7 Co1 O1 91.03(7) . 2_656
O6 Co1 O1 175.23(7) . 2_656
O1 Co1 O1 77.55(7) . 2_656
O4 Co1 O1 91.26(6) 1_455 2_656
O3 Co1 O1 92.15(7) 1_455 2_656
O7 Co1 C8 127.11(8) . 1_455
O6 Co1 C8 90.73(7) . 1_455
O1 Co1 C8 137.34(8) . 1_455
O4 Co1 C8 30.51(7) 1_455 1_455
O3 Co1 C8 29.89(7) 1_455 1_455
O1 Co1 C8 91.68(7) 2_656 1_455
O5 Co2 O5 180.00(6) . 3_677
O5 Co2 O2 92.23(8) . 3_677
O5 Co2 O2 87.77(8) 3_677 3_677
O5 Co2 O2 87.77(8) . .
O5 Co2 O2 92.23(8) 3_677 .
O2 Co2 O2 180.0 3_677 .
O5 Co2 O4 89.93(7) . 1_455
O5 Co2 O4 90.07(7) 3_677 1_455
O2 Co2 O4 97.41(7) 3_677 1_455
O2 Co2 O4 82.59(7) . 1_455
O5 Co2 O4 90.07(7) . 3_777
O5 Co2 O4 89.93(7) 3_677 3_777
O2 Co2 O4 82.59(7) 3_677 3_777
O2 Co2 O4 97.41(7) . 3_777
O4 Co2 O4 180.0 1_455 3_777
C1 O1 Co1 112.21(15) . .
C1 O1 Co1 132.96(15) . 2_656
Co1 O1 Co1 95.85(7) . 2_656
C1 O2 Co2 161.77(18) . .
C8 O3 Co1 88.26(14) . 1_655
C8 O4 Co1 92.03(14) . 1_655
C8 O4 Co2 134.58(15) . 1_655
Co1 O4 Co2 110.30(7) 1_655 1_655
C9 O5 Co2 136.64(16) 3_677 .
C9 O6 Co1 131.14(16) . .
C12 O7 Co1 131.33(18) 3_667 .
O8 C15 O9 124.7(11) . .
O8 C15 C4 120.5(10) . .
O9 C15 C4 113.9(11) . .
O8A C15A O9A 123.1(12) . .
O8A C15A C4 118.3(10) . .
O9A C15A C4 118.1(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.236(3) .
C1 O1 1.285(3) .
C1 C2 1.503(3) .
C2 C7 1.387(3) .
C2 C3 1.398(3) .
C3 C4 1.387(3) .
C4 C5 1.396(3) .
C4 C15 1.482(10) .
C4 C15A 1.506(10) .
C5 C6 1.391(4) .
C6 C7 1.400(3) .
C6 C8 1.492(3) .
C8 O3 1.252(3) .
C8 O4 1.275(3) .
C8 Co1 2.511(2) 1_655
C9 O5 1.250(3) 3_677
C9 O6 1.264(3) .
C9 C10 1.511(3) .
C10 C14 1.387(3) .
C10 C11 1.393(3) .
C11 C10 1.393(3) 2_657
C12 O7 1.259(2) 3_667
C12 O7 1.259(2) 4_566
C12 C13 1.503(5) .
C13 C14 1.400(3) 2_657
C13 C14 1.400(3) .
Co1 O7 2.0192(17) .
Co1 O6 2.0737(18) .
Co1 O1 2.1094(17) .
Co1 O4 2.1180(17) 1_455
Co1 O3 2.2149(17) 1_455
Co1 O1 2.2387(17) 2_656
Co1 C8 2.511(2) 1_455
Co2 O5 2.0081(17) .
Co2 O5 2.0081(17) 3_677
Co2 O2 2.0421(17) 3_677
Co2 O2 2.0421(17) .
Co2 O4 2.1635(17) 1_455
Co2 O4 2.1635(17) 3_777
O1 Co1 2.2387(17) 2_656
O3 Co1 2.2149(17) 1_655
O4 Co1 2.1180(17) 1_655
O4 Co2 2.1635(17) 1_655
O5 C9 1.250(3) 3_677
O7 C12 1.259(2) 3_667
C15 O8 1.245(10) .
C15 O9 1.272(10) .
C15A O8A 1.266(11) .
C15A O9A 1.278(10) .
