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_7127126
_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         'C13 H7 Co N O4'
_chemical_formula_sum            'C13 H7 Co N O4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_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                90.00(3)
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_cell_angle_gamma                90.00(3)
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_cell_length_b                   13.078(3)
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_cell_measurement_temperature    190(2)
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_cell_measurement_theta_min      3.79
_cell_volume                     1650.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0477
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13659
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.047
_diffrn_reflns_theta_min         4.391
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
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_exptl_crystal_description       block
_exptl_crystal_F_000             604
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+3.5418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2654
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04543h2.cif
_cod_data_source_block           1_a_sq_CCDC2
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127126
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4720
_shelx_fab_checksum              13917