#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:29:20 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058072.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_7058072
loop_
_publ_author_name
'Dhankhar, Sandeep Singh'
'Nagaraja, C. M.'
_publ_section_title
;
 Construction of a 3D porous Co(ii) metal--organic framework (MOF) with
 Lewis acidic metal sites exhibiting selective CO2 capture and conversion
 under mild conditions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2163
_journal_paper_doi               10.1039/C8NJ04947E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C34 H18 Co O10'
_chemical_formula_sum            'C34 H18 Co O10'
_chemical_formula_weight         645.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-25 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.866(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.668(5)
_cell_length_b                   29.772(5)
_cell_length_c                   15.940(5)
_cell_measurement_reflns_used    6209
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     5002(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014.3)'
_computing_data_reduction        'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond, Platon'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.1606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0851
_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)+(0.1379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3135
_reflns_number_total             6209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04947e2.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 7058072.cif.
;
_cod_database_code               7058072
_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           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Co1 Co 0.7500 0.2500 0.2500 0.0321(3) Uani 1 2 d S . P
O2 O 1.0641(3) 0.22423(9) 0.2080(2) 0.0517(10) Uani 1 1 d . . .
O3 O 0.7867(3) 0.18302(9) 0.2826(2) 0.0468(9) Uani 1 1 d . . .
O4 O 0.9798(3) 0.15824(9) 0.2668(2) 0.0459(9) Uani 1 1 d . . .
O1 O 0.8716(3) 0.25022(9) 0.1587(2) 0.0395(8) Uani 1 1 d . . .
C7 C 0.8065(3) 0.03127(10) 0.4179(2) 0.0163(8) Uani 1 1 d . . .
C3 C 0.9446(3) 0.07859(11) 0.3497(3) 0.0222(9) Uani 1 1 d . . .
H3 H 1.0233 0.0837 0.3331 0.027 Uiso 1 1 calc R U .
C8 C 0.7830(3) -0.01033(10) 0.4650(2) 0.0137(8) Uani 1 1 d . . .
C16 C 0.7898(3) -0.09245(10) 0.4693(2) 0.0158(8) Uani 1 1 d . . .
C15 C 1.1574(3) 0.36538(10) 0.0625(2) 0.0173(8) Uani 1 1 d . . .
C17 C 0.8204(3) -0.05148(10) 0.4357(2) 0.0163(8) Uani 1 1 d . . .
H17 H 0.8682 -0.0516 0.3916 0.020 Uiso 1 1 calc R U .
C2 C 0.8477(3) 0.11027(11) 0.3305(3) 0.0231(9) Uani 1 1 d . . .
C14 C 1.2337(4) 0.33428(11) 0.1110(3) 0.0277(10) Uani 1 1 d . . .
H14 H 1.3212 0.3383 0.1214 0.033 Uiso 1 1 calc R U .
C10 C 1.0497(4) 0.29080(11) 0.1274(3) 0.0262(10) Uani 1 1 d . . .
C13 C 1.0281(4) 0.35847(12) 0.0462(3) 0.0266(10) Uani 1 1 d . . .
H13 H 0.9765 0.3790 0.0131 0.032 Uiso 1 1 calc R U .
C6 C 0.9243(3) 0.03974(11) 0.3931(2) 0.0192(9) Uani 1 1 d . . .
H6 H 0.9897 0.0190 0.4059 0.023 Uiso 1 1 calc R U .
C11 C 1.1798(4) 0.29740(12) 0.1437(3) 0.0312(11) Uani 1 1 d . . .
H11 H 1.2310 0.2768 0.1769 0.037 Uiso 1 1 calc R U .
C5 C 0.7101(4) 0.06215(11) 0.3965(3) 0.0270(10) Uani 1 1 d . . .
H5 H 0.6304 0.0565 0.4111 0.032 Uiso 1 1 calc R U .
C4 C 0.7301(4) 0.10116(11) 0.3537(3) 0.0266(10) Uani 1 1 d . . .
H4 H 0.6641 0.1216 0.3403 0.032 Uiso 1 1 calc R U .
C1 C 0.8717(4) 0.15416(12) 0.2900(3) 0.0293(10) Uani 1 1 d . . .
C12 C 0.9749(4) 0.32119(12) 0.0788(3) 0.0318(11) Uani 1 1 d . . .
H12 H 0.8876 0.3168 0.0675 0.038 Uiso 1 1 calc R U .
C9 C 0.9893(4) 0.25261(13) 0.1667(3) 0.0380(12) Uani 1 1 d . . .
O5 O 0.6035(3) 0.22800(13) 0.1572(3) 0.0687(12) 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'
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
O3 Co1 O3 180.0 7_655 .
O3 Co1 O5 91.86(14) 7_655 .
O3 Co1 O5 88.14(14) . .
O3 Co1 O5 88.14(14) 7_655 7_655
O3 Co1 O5 91.86(14) . 7_655
O5 Co1 O5 180.0 . 7_655
O3 Co1 O1 93.65(11) 7_655 7_655
O3 Co1 O1 86.35(11) . 7_655
O5 Co1 O1 90.87(14) . 7_655
O5 Co1 O1 89.13(14) 7_655 7_655
O3 Co1 O1 86.35(11) 7_655 .
O3 Co1 O1 93.65(11) . .
O5 Co1 O1 89.13(14) . .
O5 Co1 O1 90.87(14) 7_655 .
O1 Co1 O1 180.0 7_655 .
C1 O3 Co1 142.5(3) . .
C9 O1 Co1 130.7(3) . .
C5 C7 C6 118.5(3) . .
C5 C7 C8 120.1(3) . .
C6 C7 C8 121.4(3) . .
C6 C3 C2 120.4(3) . .
C17 C8 C8 118.0(2) . 2_656
C17 C8 C7 119.0(3) . .
C8 C8 C7 122.87(19) 2_656 .
C17 C16 C16 118.38(19) . 2_656
C17 C16 C15 118.9(3) . 4_645
C16 C16 C15 122.74(18) 2_656 4_645
C13 C15 C14 119.3(3) . .
C13 C15 C16 118.6(3) . 4_655
C14 C15 C16 122.0(3) . 4_655
C16 C17 C8 123.2(3) . .
C4 C2 C3 118.5(3) . .
C4 C2 C1 120.5(3) . .
C3 C2 C1 120.9(3) . .
C11 C14 C15 119.9(4) . .
C12 C10 C11 119.6(3) . .
C12 C10 C9 119.4(4) . .
C11 C10 C9 121.0(4) . .
C15 C13 C12 120.3(4) . .
C3 C6 C7 120.6(3) . .
C14 C11 C10 120.4(4) . .
C4 C5 C7 121.1(3) . .
C5 C4 C2 120.7(3) . .
O3 C1 O4 126.0(3) . .
O3 C1 C2 118.3(3) . .
O4 C1 C2 115.6(3) . .
C10 C12 C13 120.4(4) . .
O1 C9 O2 123.9(4) . .
O1 C9 C10 119.6(4) . .
O2 C9 C10 116.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.082(3) 7_655
Co1 O3 2.082(3) .
Co1 O5 2.084(4) .
Co1 O5 2.084(4) 7_655
Co1 O1 2.094(3) 7_655
Co1 O1 2.094(3) .
O2 C9 1.273(5) .
O3 C1 1.241(4) .
O4 C1 1.270(5) .
O1 C9 1.245(5) .
C7 C5 1.382(5) .
C7 C6 1.398(5) .
C7 C8 1.489(4) .
C3 C6 1.382(5) .
C3 C2 1.398(5) .
C8 C17 1.391(4) .
C8 C8 1.410(7) 2_656
C16 C17 1.391(4) .
C16 C16 1.392(7) 2_656
C16 C15 1.496(4) 4_645
C15 C13 1.379(5) .
C15 C14 1.387(5) .
C15 C16 1.496(4) 4_655
C2 C4 1.389(5) .
C2 C1 1.496(5) .
C14 C11 1.379(5) .
C10 C12 1.366(5) .
C10 C11 1.385(5) .
C10 C9 1.492(5) .
C13 C12 1.384(5) .
C5 C4 1.380(5) .
