#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:19:53 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/09/7700900.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_7700900
loop_
_publ_author_name
'Mandal, Arnab'
'Ganguly, Sumi'
'Mukherjee, Somali'
'Das, Debasis'
_publ_section_title
;
 Green synthesis of nanoscale cobalt(ii)-based MOFs: highly efficient
 photo-induced green catalysts for the degradation of industrially used
 dyes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13869
_journal_page_last               13879
_journal_paper_doi               10.1039/c9dt02394a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(C52 H36 Co2 N12 O8), 1[H2O]'
_chemical_formula_sum            'C26 H21 Co N6 O6'
_chemical_formula_weight         572.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-17 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.923(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6754(6)
_cell_length_b                   9.8645(3)
_cell_length_c                   20.0008(8)
_cell_measurement_reflns_used    8772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      3.18
_cell_volume                     2536.65(18)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10798
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.896
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.347
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²+10.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2645
_reflns_number_total             3164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02394a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700899--7700900.cif.'
_cod_database_code               7700900
_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.
;
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N12-N13 \\sim N13-N14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N13(0.5) N14(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C16(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C18(H18), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.69245(5) 0.500000 0.36470(3) 0.0290(2) Uani 1 2 d S T P
O1 O 0.7469(2) 0.3612(2) 0.45193(15) 0.0477(7) Uani 1 1 d . . .
O2 O 0.6791(3) 0.2538(3) 0.35207(16) 0.0598(8) Uani 1 1 d . . .
N1 N 0.8433(3) 0.500000 0.3529(2) 0.0320(8) Uani 1 2 d S T P
N2 N 0.5376(3) 0.500000 0.3711(2) 0.0416(10) Uani 1 2 d S T P
N3 N 0.6223(3) 0.500000 0.2504(2) 0.0348(9) Uani 1 2 d S T P
N12 N 0.8184(4) 0.000000 0.6444(2) 0.0498(12) Uani 1 2 d DS T P
N13 N 0.8276(6) 0.0979(7) 0.6767(4) 0.0567(18) Uani 0.5 1 d D . .
N14 N 0.8395(8) 0.1889(8) 0.7125(4) 0.074(2) Uani 0.5 1 d D . .
C1 C 0.8602(5) 0.500000 0.2911(3) 0.077(2) Uani 1 2 d S T P
H1 H 0.802702 0.500000 0.249477 0.093 Uiso 1 2 calc RS T P
C2 C 0.9572(5) 0.500000 0.2851(3) 0.077(2) Uani 1 2 d S T P
H2 H 0.963699 0.500000 0.240277 0.093 Uiso 1 2 calc RS T P
C3 C 1.0432(4) 0.500000 0.3437(3) 0.0515(14) Uani 1 2 d S T P
C4 C 1.0265(6) 0.500000 0.4068(4) 0.104(3) Uani 1 2 d S TU P
H4 H 1.082545 0.500000 0.449250 0.125 Uiso 1 2 calc RS T P
C5 C 0.9257(5) 0.500000 0.4080(4) 0.090(3) Uani 1 2 d S TU P
H5 H 0.917249 0.500000 0.452188 0.108 Uiso 1 2 calc RS T P
C6 C 1.1478(4) 0.500000 0.3373(3) 0.0628(18) Uani 1 2 d S T P
H6 H 1.151169 0.500000 0.291659 0.075 Uiso 1 2 calc RS T P
C7 C 1.2340(4) 0.500000 0.3892(3) 0.0378(11) Uani 1 2 d S T P
H7 H 1.231113 0.500000 0.435010 0.045 Uiso 1 2 calc RS T P
C8 C 0.3384(4) 0.500000 0.3818(3) 0.0384(11) Uani 1 2 d S T P
C9 C 0.4160(8) 0.4250(14) 0.4259(6) 0.100(4) Uani 0.5 1 d . U .
H9 H 0.404250 0.374341 0.461587 0.120 Uiso 0.5 1 calc R . .
C10 C 0.5145(7) 0.4223(16) 0.4185(6) 0.127(7) Uani 0.5 1 d . . .
H10 H 0.565275 0.364819 0.447533 0.153 Uiso 0.5 1 calc R . .
C11 C 0.4626(6) 0.5628(8) 0.3294(5) 0.057(2) Uani 0.5 1 d . . .
H11 H 0.474521 0.611316 0.293036 0.068 Uiso 0.5 1 calc R . .
C12 C 0.3615(7) 0.5668(8) 0.3323(6) 0.065(3) Uani 0.5 1 d . . .
H12 H 0.310352 0.617281 0.298837 0.078 Uiso 0.5 1 calc R . .
C13 C 0.6030(4) 0.6119(5) 0.2127(2) 0.0730(15) Uani 1 1 d . . .
H13 H 0.615150 0.694197 0.236834 0.088 Uiso 1 1 calc R . .
C14 C 0.5660(5) 0.6149(7) 0.1398(3) 0.100(2) Uani 1 1 d . . .
H14 H 0.553856 0.697855 0.116289 0.120 Uiso 1 1 calc R . .
C15 C 0.5471(5) 0.500000 0.1019(3) 0.077(2) Uani 1 2 d S TU P
C16 C 0.5085(6) 0.5502(7) 0.0234(3) 0.0391(16) Uani 0.5 1 d . . .
C17 C 0.7857(4) 0.000000 0.5684(3) 0.0377(11) Uani 1 2 d S T P
C18 C 0.7700(3) 0.1221(3) 0.53153(19) 0.0386(8) Uani 1 1 d . . .
H18 H 0.781740 0.203725 0.556232 0.046 Uiso 1 1 calc R . .
C19 C 0.7370(3) 0.1217(3) 0.45813(19) 0.0376(8) Uani 1 1 d . . .
C20 C 0.7193(4) 0.000000 0.4214(3) 0.0363(11) Uani 1 2 d S T P
H20 H 0.695381 0.000000 0.371973 0.044 Uiso 1 2 calc RS T P
C21 C 0.7197(3) 0.2537(3) 0.4177(2) 0.0444(9) Uani 1 1 d . . .
H16 H 0.500000 0.645(6) 0.000000 0.055(17) Uiso 1 2 d S T P
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'
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'
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
O1 Co1 O1 79.48(14) 6_565 .
O1 Co1 N1 90.54(11) . .
O1 Co1 N1 90.54(11) 6_565 .
O1 Co1 N2 91.58(11) . .
O1 Co1 N2 91.58(11) 6_565 .
O1 Co1 N3 140.26(7) 6_565 .
O1 Co1 N3 140.26(7) . .
N1 Co1 N2 177.24(15) . .
N1 Co1 N3 88.88(14) . .
N3 Co1 N2 88.36(14) . .
C21 O1 Co1 98.1(2) . .
C1 N1 Co1 125.2(4) . .
C5 N1 Co1 120.0(3) . .
C5 N1 C1 114.8(5) . .
C10 N2 Co1 120.9(5) . .
C10 N2 Co1 120.9(5) 6_565 .
C10 N2 C10 69.8(14) 6_565 .
C11 N2 Co1 124.1(4) . .
C11 N2 Co1 124.1(4) 6_565 .
C11 N2 C10 81.4(7) 6_565 .
C11 N2 C10 81.4(7) . 6_565
C11 N2 C10 114.8(6) 6_565 6_565
C11 N2 C10 114.8(6) . .
C11 N2 C11 59.7(9) 6_565 .
C13 N3 Co1 122.6(3) . .
C13 N3 Co1 122.6(3) 6_565 .
C13 N3 C13 114.5(5) . 6_565
N13 N12 N13 115.0(8) . 6
N13 N12 C17 122.3(4) . .
N13 N12 C17 122.3(4) 6 .
N14 N13 N12 175.4(9) . .
N1 C1 H1 118.0 . .
N1 C1 C2 124.0(6) . .
C2 C1 H1 118.0 . .
C1 C2 H2 119.8 . .
C3 C2 C1 120.4(5) . .
C3 C2 H2 119.8 . .
C2 C3 C4 115.8(5) . .
C2 C3 C6 120.5(5) . .
C4 C3 C6 123.7(6) . .
C3 C4 H4 120.0 . .
C3 C4 C5 119.9(7) . .
C5 C4 H4 120.0 . .
N1 C5 C4 125.0(6) . .
N1 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
C3 C6 H6 117.2 . .
C7 C6 C3 125.5(5) . .
C7 C6 H6 117.2 . .
C6 C7 H7 117.6 . .
C6 C7 C8 124.8(5) . 1_655
C8 C7 H7 117.6 1_655 .
C9 C8 C7 120.3(5) . 1_455
C9 C8 C7 120.3(5) 6_565 1_455
C9 C8 C9 66.6(12) 6_565 .
C12 C8 C7 124.2(5) . 1_455
C12 C8 C7 124.2(5) 6_565 1_455
C12 C8 C9 83.1(7) . 6_565
C12 C8 C9 115.5(6) . .
C12 C8 C9 115.5(6) 6_565 6_565
C12 C8 C9 83.1(7) 6_565 .
C12 C8 C12 60.2(8) 6_565 .
C8 C9 H9 119.6 . .
C8 C9 C10 120.8(8) . .
C10 C9 H9 119.6 . .
N2 C10 C9 122.0(9) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N2 C11 H11 117.1 . .
N2 C11 C12 125.8(7) . .
C12 C11 H11 117.1 . .
C8 C12 C11 120.6(8) . .
C8 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N3 C13 H13 118.0 . .
N3 C13 C14 124.0(5) . .
C14 C13 H13 118.0 . .
C13 C14 H14 119.5 . .
C15 C14 C13 120.9(6) . .
C15 C14 H14 119.5 . .
C14 C15 C14 115.7(6) 6_565 .
C14 C15 C16 103.6(3) . .
C14 C15 C16 140.7(5) . 6_565
C14 C15 C16 140.7(5) 6_565 .
C14 C15 C16 103.6(3) 6_565 6_565
C16 C15 C16 37.1(5) . 6_565
C15 C16 H16 133.8(16) . .
C16 C16 C15 160.7(4) 2_655 .
C16 C16 C15 71.5(2) 6_565 .
C16 C16 C15 113.1(8) 5_665 .
C16 C16 C16 48.2(6) 2_655 5_665
C16 C16 C16 41.8(6) 6_565 5_665
C16 C16 C16 89.996(2) 2_655 6_565
C16 C16 H16 112.8(19) 5_665 .
C16 C16 H16 64.7(16) 2_655 .
C16 C16 H16 154.6(16) 6_565 .
C18 C17 N12 120.0(2) 6 .
C18 C17 N12 120.0(2) . .
C18 C17 C18 120.1(4) 6 .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(3) . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.0(3) . .
C18 C19 C21 120.2(3) . .
C20 C19 C21 119.8(3) . .
C19 C20 C19 120.2(5) . 6
C19 C20 H20 119.9 . .
C19 C20 H20 119.9 6 .
O1 C21 C19 118.5(3) . .
O2 C21 O1 121.5(3) . .
O2 C21 C19 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.142(3) 6_565
Co1 O1 2.142(3) .
Co1 N1 2.155(3) .
Co1 N2 2.164(4) .
Co1 N3 2.156(4) .
O1 C21 1.248(4) .
O2 C21 1.239(5) .
N1 C1 1.332(6) .
N1 C5 1.279(8) .
N2 C10 1.339(10) 6_565
N2 C10 1.339(10) .
N2 C11 1.245(9) 6_565
N2 C11 1.245(9) .
N3 C13 1.313(5) 6_565
N3 C13 1.313(5) .
N12 N13 1.146(6) .
N12 N13 1.146(6) 6
N12 C17 1.431(6) .
N13 N14 1.124(8) .
C1 H1 0.9300 .
C1 C2 1.372(7) .
C2 H2 0.9300 .
C2 C3 1.349(8) .
C3 C4 1.357(8) .
C3 C6 1.479(7) .
C4 H4 0.9300 .
C4 C5 1.387(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C6 C7 1.277(8) .
C7 H7 0.9300 .
C7 C8 1.485(6) 1_655
C8 C9 1.347(12) .
C8 C9 1.347(12) 6_565
C8 C12 1.314(8) 6_565
C8 C12 1.314(9) .
C9 H9 0.9300 .
C9 C10 1.404(12) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C11 C12 1.404(10) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.372(6) .
C14 H14 0.9300 .
C14 C15 1.338(7) .
C15 C16 1.556(9) .
C15 C16 1.556(9) 6_565
C16 C16 0.990(13) 6_565
C16 C16 0.886(13) 2_655
C16 C16 1.328(12) 5_665
C16 H16 1.03(6) .
C17 C18 1.390(4) .
C17 C18 1.390(4) 6
C18 H18 0.9300 .
C18 C19 1.381(5) .
C19 C20 1.385(4) .
C19 C21 1.508(4) .
C20 H20 0.9300 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 153.7 17.0 '1/2 water'
2 0.500 0.000 0.500 153.7 17.0 '1/2 water'
