Molecular Packing of Phenoxazine: A Combined Single-Crystal/Crystal Structure Prediction Study
Kaltenegger, Martin; Delaive, Louis; Gali, Sai Manoj; Brocorens, Patrick; Werzer, Oliver; Riegler, Hans; Geerts, Yves Henri; Lazzaroni, Roberto; Resel, Roland; Liu, Jie; Crystal Growth & Design 22 (2022) 1548–1553; doi:10.1021/acs.cgd.1c00691

data_4519366
_publ_section_title
;
 Molecular Packing of Phenoxazine: A Combined Single-Crystal/Crystal
 Structure Prediction Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1548
_journal_page_last               1553
_journal_paper_doi               10.1021/acs.cgd.1c00691
_journal_volume                  22
_journal_year                    2022
_chemical_formula_moiety         'C12 H9 N O'
_chemical_formula_sum            'C12 H9 N O'
_chemical_formula_weight         183.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3350(19)
_cell_length_b                   5.7680(12)
_cell_length_c                   8.2610(16)
_cell_measurement_reflns_used    492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.75
_cell_measurement_theta_min      9.79
_cell_volume                     433.11(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.846
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.13(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0877P)^2^+0.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1142
_reflns_number_total             1309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg1c00691_si_002.cif
_cod_data_source_block           X4ESxT-30Sep120344_a
_cod_original_cell_volume        433.10(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519366
_shelx_shelxl_version_number     2018/3'
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              60628
_shelx_hkl_checksum              51257