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_7125687
_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         'C6 H5 N O2 Se'
_chemical_formula_sum            'C6 H5 N O2 Se'
_chemical_formula_weight         202.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-26 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3732(5)
_cell_length_b                   13.5112(7)
_cell_length_c                   5.8925(3)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1
_cell_measurement_theta_min      6.20
_cell_volume                     666.63(6)
_computing_cell_refinement
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_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 0.997
_diffrn_measured_fraction_theta_max 0.980
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3348
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.070
_diffrn_reflns_theta_min         6.218
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    7.095
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0669P)^2^+0.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                1268
_reflns_number_total             1287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07851g2.cif
_cod_data_source_block           sh17035
_cod_depositor_comments
'Adding full bibliography for 7125687--7125689.cif.'
_cod_database_code               7125687
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              6939