#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:21:57 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232725.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_7232725
loop_
_publ_author_name
'Sikiti, Phumile'
'Bezuidenhout, Charl X.'
'van Heerden, Dewald P.'
'Barbour, Leonard J.'
_publ_section_title
;
 A new dynamic framework with direct in situ visualisation of breathing
 under CO2 gas pressure
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3415
_journal_paper_doi               10.1039/C9CE00418A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.25(C176 H144 Co8 N16 O40)'
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.156(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.7504(14)
_cell_length_b                   9.7971(6)
_cell_length_c                   20.3230(12)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.26
_cell_volume                     4585.3(5)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.259
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1115 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.8946. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0489
_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)+(0.0438P)²+10.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2666
_reflns_number_total             4721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00418a4.cif
_cod_data_source_block           cob1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 

 Adding full bibliography for 7232721--7232725.cif.
;
_cod_database_code               7232725
_shelx_shelxl_version_number     2016/6
_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   0.934
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C18(H18), C6(H6), C15(H15), C4(H4), C9(H9), C19(H19),
 C13(H13), C16(H16), C12(H12), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Co1 Co 0.04821(2) 0.58149(5) 0.02156(3) 0.04888(19) Uani 1 1 d .
O1 O 0.08817(13) 0.4266(3) 0.08017(16) 0.0652(8) Uani 1 1 d .
N2 N 0.24902(15) 1.1054(3) 0.0076(2) 0.0628(10) Uani 1 1 d .
N1 N 0.11755(15) 0.7105(3) 0.02951(18) 0.0508(8) Uani 1 1 d .
O3 O 0.16479(14) -0.1294(4) 0.23920(19) 0.0898(12) Uani 1 1 d .
C2 C 0.08940(19) 0.1983(4) 0.1199(2) 0.0527(11) Uani 1 1 d .
C1 C 0.0601(2) 0.3161(4) 0.0778(2) 0.0570(11) Uani 1 1 d .
C3 C 0.1403(2) 0.2152(5) 0.1694(3) 0.0677(13) Uani 1 1 d .
H3 H 0.157851 0.300631 0.175993 0.081 Uiso 1 1 calc R
C7 C 0.0651(2) 0.0698(4) 0.1090(2) 0.0613(11) Uani 1 1 d .
H7 H 0.031537 0.056798 0.074721 0.074 Uiso 1 1 calc R
C17 C 0.21247(19) 0.8855(4) 0.0392(3) 0.0611(12) Uani 1 1 d .
C18 C 0.1659(2) 0.8877(5) -0.0158(3) 0.0704(14) Uani 1 1 d .
H18 H 0.165287 0.948237 -0.051224 0.085 Uiso 1 1 calc R
C22 C 0.29994(19) 1.1766(4) -0.0041(3) 0.0755(15) Uani 1 1 d .
H22A H 0.320114 1.117872 -0.029230 0.091 Uiso 1 1 calc R
H22B H 0.326432 1.198385 0.039054 0.091 Uiso 1 1 calc R
C5 C 0.1392(2) -0.0197(5) 0.1985(3) 0.0699(14) Uani 1 1 d .
C8 C 0.1294(2) -0.1931(5) 0.2760(2) 0.0696(14) Uani 1 1 d .
C6 C 0.0900(2) -0.0399(5) 0.1483(3) 0.0690(14) Uani 1 1 d .
H6 H 0.073432 -0.126264 0.140622 0.083 Uiso 1 1 calc R
C15 C 0.1631(2) 0.7081(5) 0.0827(3) 0.0678(13) Uani 1 1 d .
H15 H 0.162865 0.645941 0.117207 0.081 Uiso 1 1 calc R
C4 C 0.1656(2) 0.1059(5) 0.2094(3) 0.0753(14) Uani 1 1 d .
H4 H 0.199753 0.117541 0.242953 0.090 Uiso 1 1 calc R
C21 C 0.2185(2) 1.1948(4) 0.0433(3) 0.0724(14) Uani 1 1 d .
H21A H 0.243561 1.217348 0.087297 0.087 Uiso 1 1 calc R
H21B H 0.184570 1.148228 0.050777 0.087 Uiso 1 1 calc R
C9 C 0.1366(2) -0.3297(5) 0.2865(3) 0.0778(15) Uani 1 1 d .
H9 H 0.162072 -0.378236 0.267096 0.093 Uiso 1 1 calc R
C19 C 0.1197(2) 0.7995(4) -0.0188(2) 0.0651(13) Uani 1 1 d .
H19 H 0.088608 0.803032 -0.056818 0.078 Uiso 1 1 calc R
C20 C 0.2642(2) 0.9780(5) 0.0442(3) 0.0800(16) Uani 1 1 d .
H20A H 0.281445 0.998019 0.091598 0.096 Uiso 1 1 calc R
H20B H 0.293053 0.930735 0.026176 0.096 Uiso 1 1 calc R
C13 C 0.0907(2) -0.1212(5) 0.3030(3) 0.0864(17) Uani 1 1 d .
H13 H 0.086175 -0.027715 0.295763 0.104 Uiso 1 1 calc R
C16 C 0.2105(2) 0.7924(5) 0.0895(3) 0.0764(15) Uani 1 1 d .
H16 H 0.241168 0.786596 0.127864 0.092 Uiso 1 1 calc R
O2 O 0.00960(14) 0.2946(3) 0.04297(16) 0.0668(8) Uani 1 1 d .
C11 C 0.06632(18) -0.3255(4) 0.3541(2) 0.0560(11) Uani 1 1 d .
C12 C 0.0589(2) -0.1890(5) 0.3409(3) 0.0739(14) Uani 1 1 d .
H12 H 0.031666 -0.141074 0.357793 0.089 Uiso 1 1 calc R
C10 C 0.1054(2) -0.3954(5) 0.3265(2) 0.0720(14) Uani 1 1 d .
H10 H 0.111005 -0.488345 0.334895 0.086 Uiso 1 1 calc R
C14 C 0.03563(19) -0.3933(4) 0.4014(2) 0.0563(11) Uani 1 1 d .
O4 O 0.06166(13) -0.4912(3) 0.43578(15) 0.0664(8) Uani 1 1 d .
O5 O -0.01247(13) -0.3457(3) 0.40506(15) 0.0662(8) 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'
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 Co1 89.20(9) . 5_565
O1 Co1 N1 99.47(13) . .
O1 Co1 O2 165.58(12) . 5_565
O1 Co1 O4 91.65(12) . 6
O1 Co1 O5 92.97(13) . 2_565
N1 Co1 Co1 166.39(11) . 5_565
O2 Co1 Co1 76.41(9) 5_565 5_565
O2 Co1 N1 94.85(13) 5_565 .
O4 Co1 Co1 76.67(9) 6 5_565
O4 Co1 N1 92.52(12) 6 .
O4 Co1 O2 86.04(13) 6 5_565
O5 Co1 Co1 88.44(9) 2_565 5_565
O5 Co1 N1 101.46(13) 2_565 .
O5 Co1 O2 85.77(13) 2_565 5_565
O5 Co1 O4 164.34(12) 2_565 6
C1 O1 Co1 116.9(3) . .
C21 N2 C22 109.2(3) . .
C21 N2 C20 110.9(4) . .
C20 N2 C22 112.4(4) . .
C15 N1 Co1 122.1(3) . .
C19 N1 Co1 121.6(3) . .
C19 N1 C15 116.3(4) . .
C5 O3 C8 115.3(3) . .
C3 C2 C1 121.6(4) . .
C7 C2 C1 119.5(4) . .
C7 C2 C3 118.9(4) . .
O1 C1 C2 117.9(4) . .
O2 C1 O1 126.1(4) . .
O2 C1 C2 116.0(4) . .
C2 C3 C4 120.7(4) . .
C2 C7 C6 120.9(4) . .
C18 C17 C20 121.8(4) . .
C18 C17 C16 116.7(4) . .
C16 C17 C20 121.5(5) . .
C17 C18 C19 119.9(4) . .
N2 C22 C21 110.0(4) . 7_575
C6 C5 O3 119.9(5) . .
C6 C5 C4 121.6(5) . .
C4 C5 O3 118.5(5) . .
C9 C8 O3 117.0(4) . .
C9 C8 C13 120.9(4) . .
C13 C8 O3 122.1(4) . .
C5 C6 C7 119.1(4) . .
N1 C15 C16 123.6(4) . .
C5 C4 C3 118.7(5) . .
N2 C21 C22 111.2(4) . 7_575
C8 C9 C10 119.0(4) . .
N1 C19 C18 123.5(4) . .
N2 C20 C17 112.7(4) . .
C8 C13 C12 119.3(4) . .
C15 C16 C17 119.9(5) . .
C1 O2 Co1 131.3(3) . 5_565
C12 C11 C10 118.3(4) . .
C12 C11 C14 120.0(4) . .
C10 C11 C14 121.5(4) . .
C11 C12 C13 121.3(4) . .
C11 C10 C9 121.2(4) . .
O4 C14 C11 116.5(4) . .
O5 C14 C11 117.9(4) . .
O5 C14 O4 125.6(4) . .
C14 O4 Co1 130.2(3) . 6_556
C14 O5 Co1 117.9(3) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Co1 2.7533(11) 5_565
Co1 O1 2.017(3) .
Co1 N1 2.051(3) .
Co1 O2 2.049(3) 5_565
Co1 O4 2.048(3) 6
Co1 O5 2.018(3) 2_565
O1 C1 1.265(5) .
N2 C22 1.465(5) .
N2 C21 1.441(5) .
N2 C20 1.452(6) .
N1 C15 1.329(5) .
N1 C19 1.324(5) .
O3 C5 1.401(5) .
O3 C8 1.402(5) .
C2 C1 1.503(6) .
C2 C3 1.381(6) .
C2 C7 1.380(5) .
C1 O2 1.252(5) .
C3 C4 1.389(6) .
C7 C6 1.382(6) .
C17 C18 1.367(6) .
C17 C20 1.510(6) .
C17 C16 1.377(6) .
C18 C19 1.386(6) .
C22 C21 1.498(6) 7_575
C5 C6 1.366(7) .
C5 C4 1.374(7) .
C8 C9 1.358(6) .
C8 C13 1.374(6) .
C15 C16 1.377(6) .
C9 C10 1.384(6) .
C13 C12 1.375(6) .
C11 C12 1.367(6) .
C11 C10 1.379(6) .
C11 C14 1.496(5) .
C14 O4 1.257(5) .
C14 O5 1.253(5) .
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
1 -0.550 0.066 0.250 403.3 14.4
2 -0.425 -0.832 0.750 403.3 14.3
