The crystal structure of bis(N-oxy-2-(1H-tetrazol-1-yl) acetamide κ2 O,O′)-diaqua-zinc(II), C6H12ZnN10O6
Wang, Hui; Xiao, Zi-Jing; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 617–619; doi:10.1515/ncrs-2019-0856

data_8105237
_publ_section_title
;
 The crystal structure of bis(N-oxy-2-(1H-tetrazol-1-yl) acetamide \k2
 O,O&#x2032;)-diaqua-zinc(II), C6H12ZnN10O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              617
_journal_page_last               619
_journal_paper_doi               10.1515/ncrs-2019-0856
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C6 H12 N10 O6 Zn'
_chemical_formula_sum            'C6 H12 N10 O6 Zn'
_chemical_formula_weight         385.63
_chemical_name_systematic
'bis(N-oxy-2-(1H-tetrazol-1-yl) acetamide)-diaqua zinc'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6175(12)
_cell_length_b                   7.2887(5)
_cell_length_c                   9.3499(6)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7780
_cell_measurement_theta_min      4.0740
_cell_volume                     1336.91(15)
_computing_cell_refinement
'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_collection
'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Diamond 3.2 [3]'
_computing_publication_material  'publCIF (Webtrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.693
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0248P)^2^+0.5057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1147
_reflns_number_total             1366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0856_suppl.cif
_cod_data_source_block           d
_cod_database_code               8105237
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.879