[C(NH<sub>2</sub>)<sub>3</sub>]<sub>2</sub>[C<sub>2</sub>H<sub>5</sub>(C<sub>2</sub>O<sub>4</sub>)]Cl: rational design of a metal-free UV birefringent crystal through the synergistic assembly of three distinct motifs.
Pan, Yu-Ming; An, Xin-You; Fang, Zhi; Chemical communications (Cambridge, England) 61 (2025) 15894–15897; doi:10.1039/d5cc04675k

data_7134970
_publ_section_title
;
 [C(NH<sub>2</sub>)<sub>3</sub>]<sub>2</sub>[C<sub>2</sub>H<sub>5</sub>(C<sub>2</sub>O<sub>4</sub>)]Cl:
 rational design of a metal-free UV birefringent crystal through the
 synergistic assembly of three distinct motifs.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15894
_journal_page_last               15897
_journal_paper_doi               10.1039/d5cc04675k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'Cl, C4 H5 O4, 2(C H6 N3)'
_chemical_formula_sum            'C6 H17 Cl N6 O4'
_chemical_formula_weight         272.70
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.902(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4474(5)
_cell_length_b                   10.2793(5)
_cell_length_c                   12.6679(6)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.57
_cell_volume                     1335.88(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25371
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.570
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.9549. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0318P)^2^+1.0874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2078
_reflns_number_total             2727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04675k2.cif
_cod_data_source_block           mo_0519pym_6_0m
_cod_depositor_comments          'Adding full bibliography for 7134970.cif.'
_cod_database_code               7134970
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'