A low symmetry cluster meets a low symmetry ligand to sharply boost MOF thermal stability.
Gao, Yajun; Zhang, Mingxing; Chen, Cong; Zhang, Yong; Gu, Yuming; Wang, Qian; Zhang, Wenwei; Pan, Yi; Ma, Jing; Bai, Junfeng; Chemical communications (Cambridge, England) 56 (2020) 11985–11988; doi:10.1039/d0cc04543h

data_7127124
_publ_section_title
;
 A low symmetry cluster meets a low symmetry ligand to sharply boost MOF
 thermal stability.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11985
_journal_page_last               11988
_journal_paper_doi               10.1039/d0cc04543h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C58 H42 Co4 N6 O18'
_chemical_formula_sum            'C58 H42 Co4 N6 O18'
_chemical_formula_weight         1346.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.643(16)
_cell_angle_beta                 103.514(15)
_cell_angle_gamma                90.658(14)
_cell_formula_units_Z            1
_cell_length_a                   10.298(10)
_cell_length_b                   10.352(10)
_cell_length_c                   17.615(17)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.658
_cell_measurement_theta_min      2.4775
_cell_volume                     1753(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.1460
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15160
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.809
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
;
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     1238
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.2108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2610
_reflns_Friedel_coverage         0.446
_reflns_Friedel_fraction_full    0.470
_reflns_Friedel_fraction_max     0.425
_reflns_number_gt                8214
_reflns_number_total             11462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04543h2.cif
_cod_data_source_block           1_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127124--7127126.cif.
;
_cod_database_code               7127124
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              83639
_shelx_fab_checksum              11540