Structure, photoluminescence, and magnetic properties of a Mn(ii)-based metal‒organic framework
Kim, Hyojin; Eom, Sunhwi; Park, Sora; Kang, Dong Won; Wang, Mengmeng; Kim, Youngseo; Park, Sungnam; Shi, Wei; Hong, Chang Seop; New Journal of Chemistry 44 (2020) 18694–18702; doi:10.1039/D0NJ04193A

data_7060070
_publ_section_title
;
 Structure, photoluminescence, and magnetic properties of a Mn(ii)-based
 metal--organic framework
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18694
_journal_page_last               18702
_journal_paper_doi               10.1039/D0NJ04193A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C78 H54 Mn3 N2 O15'
_chemical_formula_weight         1424.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.168(2)
_cell_length_b                   37.606(8)
_cell_length_c                   38.894(8)
_cell_measurement_reflns_used    175622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.535
_cell_measurement_theta_min      0.4011
_cell_volume                     14792(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL3000
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            105288
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'bending magnet beamline'
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.639
_exptl_crystal_description       rod
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         2.281
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         31549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20004
_reflns_number_total             31549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04193a2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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 7060070.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060070
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              15735