Synthetic strategy towards halometallates with imidazo[1,5-a]pyridinium-based counterions
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Linnik, Rostyslav P.; Nesterov, Dmytro S.; Trachevsky, Vladimir V.; Skelton, Brian W.; CrystEngComm  (2020) –; doi:10.1039/D0CE00018C

data_7240908
_publ_section_title
;
 Synthetic strategy towards halometallates with
 imidazo[1,5-a]pyridinium-based counterions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00018C
_journal_year                    2020
_chemical_formula_moiety         '2(C8 H9 N2), Cl4 Zn'
_chemical_formula_sum            'C16 H18 Cl4 N4 Zn'
_chemical_formula_weight         473.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23rlm3
_audit_creation_date             2015-01-13T10:03:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.224(3)
_cell_angle_beta                 111.029(3)
_cell_angle_gamma                91.986(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3908(3)
_cell_length_b                   10.6494(4)
_cell_length_c                   10.7328(3)
_cell_measurement_reflns_used    13737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.101
_cell_measurement_theta_min      2.088
_cell_volume                     983.95(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0769263
_diffrn_orient_matrix_UB_12      0.0150976
_diffrn_orient_matrix_UB_13      -0.0177416
_diffrn_orient_matrix_UB_21      -0.0236653
_diffrn_orient_matrix_UB_22      -0.0637737
_diffrn_orient_matrix_UB_23      0.0007104
_diffrn_orient_matrix_UB_31      0.0116937
_diffrn_orient_matrix_UB_32      0.0174422
_diffrn_orient_matrix_UB_33      0.0698264
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33095
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         37.59
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Agilent Technologies

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.297
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.6512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                8331
_reflns_number_total             10024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00018c2.cif
_cod_data_source_block           lv721
_cod_database_code               7240908
_shelx_res_checksum              54219