Crystal structure of rubidium peroxide ammonia disolvate
Grassl, Tobias; Korber, Nikolaus; Acta Crystallographica Section E 73 (2017) 200–202; doi:10.1107/S2056989017000354

data_2242025
_publ_section_title
;
 Crystal structure of rubidium peroxide ammonia disolvate
;
_journal_coeditor_code           PJ2039
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              200
_journal_page_last               202
_journal_paper_doi               10.1107/S2056989017000354
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Rb2 O2, 2N H3'
_chemical_formula_moiety         'Rb2 O2, 2(N H3)'
_chemical_formula_sum            'H6 N2 O2 Rb2'
_chemical_formula_weight         237.01
_chemical_name_common            'Rubidium peroxide ammonia disolvate'
_chemical_name_systematic        'Rubidium peroxide ammonia disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   7.3957(7)
_cell_length_b                   4.0932(6)
_cell_length_c                   18.1873(17)
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3315
_cell_measurement_theta_min      3.3537
_cell_volume                     550.57(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
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CrysAlis PRO (Agilent, 2012)
;
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CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg & Putz, 2012)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 7.9851
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         3.551
_exptl_absorpt_coefficient_mu    17.660
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.2369
_exptl_crystal_size_mid          0.0896
_exptl_crystal_size_min          0.0783
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0361P)^2^+7.6682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                570
_reflns_number_total             641
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2242025
_shelx_hkl_checksum              56095
_shelx_res_checksum              30370
_cod_database_fobs_code 2242025