#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:55:05 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704727.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_7704727
loop_
_publ_author_name
'Nath, Hiren'
'Dutta, Debajit'
'Sharma, Pranay'
'Frontera, Antonio'
'Verma, Akalesh K.'
'Barceló-Oliver, Miquel'
'Devi, Mary'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii)
 coordination compounds involving cooperative supramolecular assemblies
 and encapsulated guest water clusters in a square grid host:
 antiproliferative evaluation and theoretical studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9863
_journal_page_last               9881
_journal_paper_doi               10.1039/d0dt01007c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C6 H18 Co O9'
_chemical_formula_weight         293.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.548(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0383(7)
_cell_length_b                   15.1299(14)
_cell_length_c                   12.5637(11)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.50
_cell_volume                     1178.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13558
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.538
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.823
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1461
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4470
_refine_ls_wR_factor_ref         0.4594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1727
_reflns_number_total             2363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01007c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704726--7704727.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704727
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
Co1 Co 1.500000 0.000000 0.500000 0.0273(8) Uani 1 2 d S . P . .
Co2 Co 1.000000 0.000000 0.500000 0.0272(8) Uani 1 2 d S . P . .
O1 O 0.8911(10) 0.0467(5) 0.3108(7) 0.0404(18) Uani 1 1 d . . . . .
O2 O 0.5548(12) 0.0801(6) 0.2091(8) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.1651(10) 0.1157(5) -0.4113(8) 0.0420(19) Uani 1 1 d . . . . .
O4 O -0.0298(11) 0.1764(5) -0.3573(8) 0.0451(19) Uani 1 1 d . . . . .
C5 C 0.3118(15) 0.2370(6) -0.2540(10) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.261526 0.280493 -0.223461 0.046 Uiso 1 1 calc R U . . .
H5B H 0.351221 0.267657 -0.302885 0.046 Uiso 1 1 calc R U . . .
O8 O 1.2879(9) -0.0539(4) 0.5342(7) 0.0317(15) Uani 1 1 d . . . . .
O9 O 1.2243(11) 0.0362(6) 0.3113(8) 0.052(2) Uani 1 1 d . . . . .
O31 O 1.4960(11) 0.1183(5) 0.5853(8) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.1338(15) 0.1713(6) -0.3495(10) 0.038(3) Uani 1 1 d . . . . .
C1 C 0.7123(14) 0.0762(6) 0.2098(10) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.6931(16) 0.1078(7) 0.0896(10) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.810811 0.148682 0.124639 0.048 Uiso 1 1 calc R U . . .
H2B H 0.716101 0.057269 0.052757 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4903(15) 0.1517(7) -0.0277(12) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.373254 0.109220 -0.073457 0.046 Uiso 1 1 calc R U . . .
H3B H 0.455732 0.198903 0.007711 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5078(16) 0.1889(7) -0.1295(11) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.542969 0.140888 -0.163317 0.049 Uiso 1 1 calc R U . . .
H4B H 0.628577 0.229674 -0.081195 0.049 Uiso 1 1 calc R U . . .
O32 O 0.1165(12) 0.0771(5) 0.0509(8) 0.052(2) Uani 1 1 d . . . . .
O37 O 0.8860(18) 0.2986(7) 0.3185(12) 0.079(3) Uani 1 1 d . . . . .
H31A H 1.340000 0.128339 0.517200 0.080 Uiso 1 1 d . U . . .
H9A H 1.248302 0.083100 0.343102 0.080 Uiso 1 1 d . U . . .
H37B H 0.983700 0.278900 0.293900 0.080 Uiso 1 1 d . U . . .
H37A H 0.919700 0.359900 0.301805 0.080 Uiso 1 1 d . U . . .
H32B H 0.236865 0.043000 0.062800 0.080 Uiso 1 1 d . U . . .
H32C H 0.075700 0.132600 0.022202 0.080 Uiso 1 1 d . U . . .
H31D H 1.602400 0.108809 0.641400 0.080 Uiso 1 1 d . U . . .
H9D H 1.181314 0.060400 0.213500 0.080 Uiso 1 1 d . U . . .
H8A H 1.182899 -0.077700 0.497800 0.080 Uiso 1 1 d . U . . .
H8B H 1.275490 0.003000 0.546700 0.080 Uiso 1 1 d . U . . .
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O9 Co1 O9 180.0(5) 3_856 . ?
O9 Co1 O31 90.4(3) 3_856 3_856 ?
O9 Co1 O31 89.6(3) . 3_856 ?
O9 Co1 O31 89.6(3) 3_856 . ?
O9 Co1 O31 90.4(3) . . ?
O31 Co1 O31 180.0 3_856 . ?
O9 Co1 O8 85.5(3) 3_856 3_856 ?
O9 Co1 O8 94.5(3) . 3_856 ?
O31 Co1 O8 87.1(3) 3_856 3_856 ?
O31 Co1 O8 92.9(3) . 3_856 ?
O9 Co1 O8 94.5(3) 3_856 . ?
O9 Co1 O8 85.5(3) . . ?
O31 Co1 O8 92.9(3) 3_856 . ?
O31 Co1 O8 87.1(3) . . ?
O8 Co1 O8 180.0 3_856 . ?
O3 Co2 O3 180.0 3_655 1_656 ?
O3 Co2 O1 90.8(3) 3_655 . ?
O3 Co2 O1 89.2(3) 1_656 . ?
O3 Co2 O1 89.2(3) 3_655 3_756 ?
O3 Co2 O1 90.8(3) 1_656 3_756 ?
O1 Co2 O1 180.0 . 3_756 ?
O3 Co2 O8 91.5(2) 3_655 . ?
O3 Co2 O8 88.5(2) 1_656 . ?
O1 Co2 O8 88.5(2) . . ?
O1 Co2 O8 91.5(2) 3_756 . ?
O3 Co2 O8 88.5(2) 3_655 3_756 ?
O3 Co2 O8 91.5(2) 1_656 3_756 ?
O1 Co2 O8 91.5(2) . 3_756 ?
O1 Co2 O8 88.5(2) 3_756 3_756 ?
O8 Co2 O8 180.0 . 3_756 ?
O3 Co2 H8A 72.63(19) 3_655 . ?
O3 Co2 H8A 107.37(19) 1_656 . ?
O1 Co2 H8A 87.67(18) . . ?
O1 Co2 H8A 92.33(18) 3_756 . ?
O8 Co2 H8A 18.87(16) . . ?
O8 Co2 H8A 161.13(16) 3_756 . ?
O3 Co2 H8B 114.44(19) 3_655 . ?
O3 Co2 H8B 65.56(19) 1_656 . ?
O1 Co2 H8B 84.46(17) . . ?
O1 Co2 H8B 95.54(17) 3_756 . ?
O8 Co2 H8B 23.34(16) . . ?
O8 Co2 H8B 156.66(16) 3_756 . ?
H8A Co2 H8B 41.913(4) . . ?
C1 O1 Co2 131.5(6) . . ?
C6 O3 Co2 125.8(6) . 1_454 ?
C6 C5 C4 109.8(8) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
Co1 O8 Co2 132.7(3) . . ?
Co1 O8 H8A 141.6(7) . . ?
Co2 O8 H8A 55.1(4) . . ?
Co1 O8 H8B 82.0(4) . . ?
Co2 O8 H8B 57.4(3) . . ?
H8A O8 H8B 111.3(7) . . ?
Co1 O9 H9A 85.2(6) . . ?
Co1 O9 H9D 136.1(5) . . ?
H9A O9 H9D 93.9(8) . . ?
Co1 O31 H31A 96.5(5) . . ?
Co1 O31 H31D 86.2(6) . . ?
H31A O31 H31D 169.5(12) . . ?
O4 C6 O3 126.6(8) . . ?
O4 C6 C5 115.9(9) . . ?
O3 C6 C5 117.6(9) . . ?
O1 C1 O2 121.7(9) . . ?
O1 C1 C2 116.9(8) . . ?
O2 C1 C2 121.4(8) . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 H2A 107.6 . . ?
C1 C2 H2A 107.6 . . ?
C3 C2 H2B 107.5 . . ?
C1 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C4 C3 C2 112.2(8) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 117.5(9) . . ?
C3 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
C3 C4 H4B 107.9 . . ?
C5 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
H32B O32 H32C 127.3(9) . . ?
H37B O37 H37A 81.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O9 2.035(7) 3_856 ?
Co1 O9 2.035(7) . ?
Co1 O31 2.097(7) 3_856 ?
Co1 O31 2.097(7) . ?
Co1 O8 2.166(6) 3_856 ?
Co1 O8 2.166(6) . ?
Co2 O3 2.046(7) 3_655 ?
Co2 O3 2.046(7) 1_656 ?
Co2 O1 2.065(7) . ?
Co2 O1 2.065(7) 3_756 ?
Co2 O8 2.222(6) . ?
Co2 O8 2.222(6) 3_756 ?
Co2 H8A 1.89632(13) . ?
Co2 H8B 1.8962(2) . ?
O1 C1 1.246(11) . ?
O2 C1 1.261(13) . ?
O3 C6 1.274(13) . ?
O4 C6 1.257(13) . ?
C5 C6 1.513(13) . ?
C5 C4 1.523(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O8 H8A 0.748(6) . ?
O8 H8B 0.892(6) . ?
O9 H9A 0.776(10) . ?
O9 H9D 1.106(8) . ?
O31 H31A 0.981(7) . ?
O31 H31D 0.693(7) . ?
C1 C2 1.496(15) . ?
C2 C3 1.487(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.484(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O32 H32B 1.020(8) . ?
O32 H32C 0.890(8) . ?
O37 H37B 1.054(10) . ?
O37 H37A 1.025(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O31 H31A O3 0.981(7) 2.104(8) 2.688(10) 116.4(5) 1_656 yes
O9 H9A O31 0.776(10) 2.407(8) 2.931(11) 125.9(6) . yes
O37 H37B O4 1.054(10) 1.953(8) 2.717(12) 126.7(6) 4_666 yes
O32 H32B O2 1.020(8) 2.060(7) 2.729(10) 121.0(5) . yes
O32 H32C O37 0.890(8) 2.233(12) 2.934(14) 135.3(6) 4_465 yes
O31 H31D O9 0.693(7) 2.460(9) 2.912(11) 124.9(6) 3_856 yes
O31 H31D O37 0.693(7) 2.377(12) 2.880(14) 131.1(7) 4_666 yes
O9 H9D O32 1.106(8) 1.775(8) 2.869(12) 168.7(6) 1_655 yes
O31 H31A O3 0.981(7) 2.104(8) 2.688(10) 116.4(5) 1_656 yes
O9 H9A O31 0.776(10) 2.407(8) 2.931(11) 125.9(6) . yes
O37 H37B O4 1.054(10) 1.953(8) 2.717(12) 126.7(6) 4_666 yes
O32 H32B O2 1.020(8) 2.060(7) 2.729(10) 121.0(5) . yes
O32 H32C O37 0.890(8) 2.233(12) 2.934(14) 135.3(6) 4_465 yes
O31 H31D O9 0.693(7) 2.460(9) 2.912(11) 124.9(6) 3_856 yes
O31 H31D O37 0.693(7) 2.377(12) 2.880(14) 131.1(7) 4_666 yes
O9 H9D O32 1.106(8) 1.775(8) 2.869(12) 168.7(6) 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O3 C6 O4 -17.0(15) 1_454 . . . ?
Co2 O3 C6 C5 161.4(6) 1_454 . . . ?
C4 C5 C6 O4 111.4(10) . . . . ?
C4 C5 C6 O3 -67.2(13) . . . . ?
Co2 O1 C1 O2 -1.8(15) . . . . ?
Co2 O1 C1 C2 177.7(7) . . . . ?
O1 C1 C2 C3 -174.0(9) . . . . ?
O2 C1 C2 C3 5.4(15) . . . . ?
C1 C2 C3 C4 172.8(9) . . . . ?
C2 C3 C4 C5 -179.2(9) . . . . ?
C6 C5 C4 C3 -70.2(13) . . . . ?
