Alkali and alkaline earth metal salts of tetrazolone: structurally interesting and excellently thermostable
He, Piao; Wu, Le; Wu, Jin-Ting; Yin, Xin; Gozin, Michael; Zhang, Jian-Guo; Dalton Trans.  (2017) –; doi:10.1039/C7DT01179B

data_7043374
_publ_section_title
;
 Alkali and alkaline earth metal salts of tetrazolone: structurally
 interesting and excellently thermostable
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01179B
_journal_year                    2017
_chemical_formula_moiety         'C H N4 O Rb'
_chemical_formula_sum            'C H N4 O Rb'
_chemical_formula_weight         170.53
_chemical_name_systematic        'Rubidium 5-oxotetrazolate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-25 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                67.2890(10)
_cell_angle_beta                 71.8880(10)
_cell_angle_gamma                89.451(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9480(3)
_cell_length_b                   7.1191(6)
_cell_length_c                   7.4189(7)
_cell_measurement_reflns_used    733
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.442
_cell_measurement_theta_min      3.148
_cell_volume                     227.30(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0945
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1155
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.433
_exptl_absorpt_coefficient_mu    10.755
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_correction_T_min  0.0789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.839
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.1196
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.3052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                673
_reflns_number_total             786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01179b2.cif
_cod_data_source_block           140630a
_cod_database_code               7043374
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.359
_shelx_estimated_absorpt_t_min   0.079
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'