Crystal structure of poly[dipoly[aqua-di(µ2-pyrazin-2-olato-κ2 N:N′) zinc(II)], C8H8N4O3Zn
Zheng, Huan; Feng, Sisi; Lu, Liping; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 609–611; doi:10.1515/ncrs-2021-0023

data_8104780
_publ_section_title
;
 Crystal structure of poly[dipoly[aqua-di(&#x00B5;2-pyrazin-2-olato-\k2
 N:N&#x2032;) zinc(II)], C8H8N4O3Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_page_last               611
_journal_paper_doi               10.1515/ncrs-2021-0023
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C8 H8 N4 O3 Zn'
_chemical_formula_sum            'C8 H8 N4 O3 Zn'
_chemical_formula_weight         273.55
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_Hall           'P -4 -2c'
_space_group_name_H-M_alt        'P -4 c 2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3400(10)
_cell_length_b                   7.3400(10)
_cell_length_c                   18.285(4)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.092
_cell_measurement_theta_min      2.098
_cell_volume                     985.1(3)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'HKL 2000 [1]'
_computing_data_reduction        'HKL 2000 [1]'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 [5]'
_computing_structure_solution    'SHELXS-97 [3,4]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(11)
_refine_ls_extinction_coef       0.033(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
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0888P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1194
_reflns_number_total             1298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0023_suppl.cif
_cod_data_source_block           C7
_cod_database_code               8104780
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.789