Significant enhancement in the birefringence of metal phosphite halides <i>via</i> the introduction of π-conjugated cations.
Tang, Ru-Ling; Yue Wang, ?; Lv, Yi-Lei; Miao, Bing-Wei; Liu, Wenlong; Guo, Sheng-Ping; Chemical science 16 (2025) 22021–22028; doi:10.1039/d5sc04977f

data_1576011
_publ_section_title
;
 Significant enhancement in the birefringence of metal phosphite halides
 <i>via</i> the introduction of &#x3c0;-conjugated cations.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              22021
_journal_page_last               22028
_journal_paper_doi               10.1039/d5sc04977f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Cl H O3 P Zn, H2 O, C2 H6 N'
_chemical_formula_sum            'C2 H9 Cl N O4 P Zn'
_chemical_formula_weight         242.89
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4598(6)
_cell_length_b                   9.2763(6)
_cell_length_c                   9.9121(6)
_cell_measurement_reflns_used    6440
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.14
_cell_volume                     798.08(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         3.137
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0206P)^2^+0.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1604
_reflns_number_total             1835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04977f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1576011--1576012.cif.'
_cod_database_code               1576011
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B)
;
_shelx_res_checksum              18469
_olex2_submission_special_instructions 'No special instructions were received'