Crystal structure of catena-poly[diaqua(μ3-pyrazine-2,3-dicarboxylato-κ4 O,N:O′:O′′)zinc(II)] 1.25 hydrate, C6H8.5N2O7.25Zn
Linxin, Deng; Song, Li; Xingyu, Li; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 21–22; doi:10.1515/ncrs-2017-0081

data_8106031
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua(\m3-pyrazine-2,3-dicarboxylato-\k4
 O,N:O&#x2032;:O&#x2032;&#x2032;)zinc(II)] 1.25 hydrate, C6H8.5N2O7.25Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               22
_journal_paper_doi               10.1515/ncrs-2017-0081
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C6 H8.5 N2 O7.25 Zn'
_chemical_formula_weight         290.02
_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-2014/7
_cell_angle_alpha                66.1300(10)
_cell_angle_beta                 79.5370(10)
_cell_angle_gamma                81.153(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4463(5)
_cell_length_b                   8.4180(7)
_cell_length_c                   9.8370(8)
_cell_measurement_reflns_used    1709
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.246
_cell_measurement_theta_min      2.284
_cell_volume                     478.11(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2410
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    2.597
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             293
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1486
_reflns_number_total             1656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0081_suppl.cif
_cod_data_source_block           s
_cod_original_formula_sum        'C6 H8.50 N2 O7.25 Zn'
_cod_database_code               8106031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.666
_shelx_res_checksum              66431
_shelx_hkl_checksum              11307