Histidine-directed synthesis and optical properties of two indium phosphite–oxalates with three-dimensional structures
Wen, Xuemei; Li, Ying; Zhao, Yan; Li, Jing; Zeng, Hongmei; Zou, Guohong; Lin, Zhien; CrystEngComm 27 (2025) 903–907; doi:10.1039/D4CE01135J

data_7249802
_publ_section_title
;
 Histidine-directed synthesis and optical properties of two indium
 phosphite--oxalates with three-dimensional structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              903
_journal_page_last               907
_journal_paper_doi               10.1039/D4CE01135J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C9 H12 In2 N3 O14 P2, 0.5(H2 O)'
_chemical_formula_sum            'C9 H13 In2 N3 O14.5 P2'
_chemical_formula_weight         686.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.8880(10)
_cell_angle_beta                 103.6910(10)
_cell_angle_gamma                104.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7050(2)
_cell_length_b                   10.4508(3)
_cell_length_c                   12.1060(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.18
_cell_volume                     957.24(4)
_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      300.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0134P)^2^+1.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3773
_reflns_number_total             4413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01135j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249802--7249803.cif.'
_cod_original_formula_sum        'C9 H13 In2 N3 O14.50 P2'
_cod_database_code               7249802
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5)
3.a Riding coordinates:
 P1(H1), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C5(H5)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2A), N3(H3), C8(H8), C9(H9)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_checksum              22839
_shelx_hkl_checksum              60281
_olex2_submission_special_instructions 'No special instructions were received'