Thermal conversion of a pyridine solvate to a de-solvate facilitated by rearrangement of chalcogen bonds. The solvate and non-solvate structures of N-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide
Fellowes, Thomas; van Koeverden, Martin P.; White, Jonathan; CrystEngComm  (2020) –; doi:10.1039/D0CE00662A

data_7240584
_publ_section_title
;
 Thermal conversion of a pyridine solvate to a de-solvate facilitated by
 rearrangement of chalcogen bonds. The solvate and non-solvate structures
 of N-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00662A
_journal_year                    2020
_chemical_formula_sum            'C19 H12 N4 O4 Se'
_chemical_formula_weight         439.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.652(3)
_cell_length_b                   7.5250(15)
_cell_length_c                   34.367(7)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      2.3
_cell_volume                     3272.0(12)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            35758
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         32.284
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1223P)^2^+1.2109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2513
_reflns_number_total             3282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00662a2.cif
_cod_data_source_block           1DMF
_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 
;
_cod_original_cell_volume        3272.0(11)
_cod_database_code               7240584
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              14022