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_7243127
_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 H6 N4 Ni O4'
_chemical_formula_weight         280.88
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-12-06 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.067(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5821(10)
_cell_length_b                   13.5780(11)
_cell_length_c                   9.2842(11)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5600
_cell_measurement_theta_min      4.5250
_cell_volume                     971.8(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4449
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.913
_diffrn_reflns_theta_min         3.870
_exptl_absorpt_coefficient_mu    2.006
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       chip
_exptl_crystal_F_000             568
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0272P)^2^+0.7728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1953
_reflns_number_total             2328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00621e2.cif
_cod_data_source_block           ZH_60
_cod_depositor_comments
'Adding full bibliography for 7243125--7243128.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243127
_shelxl_version_number           2014-3
_shelx_res_checksum              20605