In situ formation and solid-state oxidation of a triselenane NSeN-pincer MOF.
He, Shichao; Allemond, Laynee L.; Dunning, Samuel G.; Reynolds, Joseph E.; Lynch, Vincent M.; Humphrey, Simon M.; Chemical communications (Cambridge, England) 56 (2020) 1286–1289; doi:10.1039/c9cc07851g

data_7125689
_publ_section_title
;
 In situ formation and solid-state oxidation of a triselenane NSeN-pincer
 MOF.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1286
_journal_page_last               1289
_journal_paper_doi               10.1039/c9cc07851g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2 C6 H4 N O4 Se, 4 H2 O, Ni'
_chemical_formula_sum            'C12 H16 N2 Ni O12 Se2'
_chemical_formula_weight         596.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.872(12)
_cell_angle_beta                 91.645(10)
_cell_angle_gamma                109.701(12)
_cell_formula_units_Z            1
_cell_length_a                   6.7387(8)
_cell_length_b                   7.6141(11)
_cell_length_c                   9.7024(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      6.78
_cell_volume                     449.33(11)
_computing_cell_refinement
'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.368
_diffrn_reflns_theta_min         4.754
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.864
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       shard
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0754
_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/[\s^2^(Fo^2^)+(0.0659P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1069
_reflns_number_total             1613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07851g2.cif
_cod_data_source_block           sh18025
_cod_depositor_comments
'Adding full bibliography for 7125687--7125689.cif.'
_cod_database_code               7125689
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              63962