Advancing nonlinear optics: discovery and characterization of new non-centrosymmetric phenazine-based halides.
Cui, Yibo; Cao, Jindong; Lin, Jiawei; Li, Chunxiao; Yao, Jiyong; Liu, Kunjie; Hou, An; Guo, Zhongnan; Zhao, Jing; Liu, Quanlin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10235–10243; doi:10.1039/d4dt01096e

data_7716228
_publ_section_title
;
 Advancing nonlinear optics: discovery and characterization of new
 non-centrosymmetric phenazine-based halides.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10235
_journal_page_last               10243
_journal_paper_doi               10.1039/d4dt01096e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Br4 In, Br, 2(C12 H9 N2)'
_chemical_formula_sum            'C24 H18 Br5 In N4'
_chemical_formula_weight         876.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.906(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8567(11)
_cell_length_b                   7.4648(5)
_cell_length_c                   26.178(2)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.20
_cell_volume                     2704.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44761
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    8.282
_exptl_crystal_colour            'dull dark colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.466(10)
_refine_ls_extinction_coef       0.0009(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   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                9518
_reflns_number_total             11028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01096e2.cif
_cod_data_source_block           cinbr
_cod_depositor_comments
'Adding full bibliography for 7716226--7716228.cif.'
_cod_original_cell_volume        2704.3(4)
_cod_database_code               7716228
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.534(10)
 0.466(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), N00E(H00E), N00F(H00F), N00H(H00H), C00I(H00I), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), N010(H010), C011(H011), C014(H014),
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01E(H01E),
 C01F(H01F), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W)
;
_olex2_submission_special_instructions 'No special instructions were received'