Electrochemiluminescence properties and luminescence sensing of four novel polymers derived from 3-(pyrazin-2-yl)-1H-pyrazole-5-carboxylic acid
Hua, Feng-Zhen; Feng, Chao; Zhang, Ling-Mei; Yang, Yu-Meng; Zhang, Guo-Ning; Wang, Yu-Cheng; Zhao, Hong; CrystEngComm 23 (2021) 5463–5474; doi:10.1039/D1CE00621E

data_7243126
_publ_section_title
;
 Electrochemiluminescence properties and luminescence sensing of four
 novel polymers derived from 3-(pyrazin-2-yl)-1H-pyrazole-5-carboxylic
 acid
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5463
_journal_page_last               5474
_journal_paper_doi               10.1039/D1CE00621E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C8 H8 Cl N4 O4 Zn1.5'
_chemical_formula_weight         357.69
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.025(5)
_cell_angle_beta                 102.889(5)
_cell_angle_gamma                111.241(6)
_cell_formula_units_Z            2
_cell_length_a                   6.8724(4)
_cell_length_b                   8.5555(6)
_cell_length_c                   10.8947(7)
_cell_measurement_reflns_used    2611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5130
_cell_measurement_theta_min      3.9460
_cell_volume                     547.97(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4674
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.679
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0357P)^2^+0.0344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2119
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00621e2.cif
_cod_data_source_block           ZH_62
_cod_depositor_comments
'Adding full bibliography for 7243125--7243128.cif.'
_cod_original_cell_volume        547.97(6)
_cod_original_formula_sum        'C8 H8 Cl N4 O4 Zn1.50'
_cod_database_code               7243126
_shelxl_version_number           2014-3
_shelx_res_checksum              92531