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_7716226
_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_sum            'C58 H126 N6 O26 Sn12'
_chemical_formula_weight         2747.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2jb5qs
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.987(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7280(3)
_cell_length_b                   19.9953(4)
_cell_length_c                   15.4998(3)
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.0080
_cell_measurement_theta_min      3.2370
_cell_volume                     4520.27(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.267
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    18.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         3.637
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     971
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1114P)^2^+130.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7869
_reflns_number_total             9963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01096e2.cif
_cod_data_source_block           1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716226--7716228.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716226
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              43457
_shelx_hkl_checksum              54835