#------------------------------------------------------------------------------
#$Date: 2017-01-21 04:00:39 +0200 (Sat, 21 Jan 2017) $
#$Revision: 190794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242025
loop_
_publ_author_name
'Grassl, Tobias'
'Korber, Nikolaus'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_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
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  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/[σ²(Fo²)+(0.0361P)²+7.6682P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            pj2039sup1.cif
_cod_data_source_block           I
_cod_database_code               2242025
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Rb Rb1 0.11196(14) 0.2500 0.42075(5) 0.0164(4) Uani d 1
Rb Rb2 -0.25614(15) 1.2500 0.28803(5) 0.0182(4) Uani d 1
O O1 -0.1266(11) 0.7500 0.3825(4) 0.019(2) Uani d 1
O O2 0.0133(11) 0.7500 0.3206(4) 0.022(2) Uani d 1
N N2 0.6843(16) 0.2500 0.4710(6) 0.020(3) Uani d 1
N N1 0.4060(18) 0.650(4) 0.3327(7) 0.017(4) Uani d 0.5
H H1A 0.28(2) 0.7500 0.340(8) 0.025 Uiso d 1
H H1B 0.42(2) 0.7500 0.285(8) 0.025 Uiso d 1
H H1C 0.46(2) 0.7500 0.364(8) 0.025 Uiso d 1
H H2A 0.58(2) 0.2500 0.472(8) 0.025 Uiso d 1
H H2B 0.739(13) 0.43(3) 0.441(5) 0.025 Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 12 0.0845
-10 -1 3 0.0219
10 1 -2 0.0636
-10 0 -9 0.0270
-1 0 26 0.0434
-1 -6 -2 0.1037
1 0 -26 0.0315
9 0 13 0.0536
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Rb1 Rb2 5_566 1_545 133.30(13)
O1 Rb1 Rb2 1_545 1_545 50.32(13)
O1 Rb1 Rb2 . 1_545 50.32(13)
O1 Rb1 O1 1_545 5_566 105.56(17)
O1 Rb1 O1 . 1_545 94.4(2)
O1 Rb1 O1 . 5_566 105.56(17)
O1 Rb1 O2 1_545 . 101.92(19)
O1 Rb1 O2 1_545 1_545 31.5(2)
O1 Rb1 O2 . . 31.5(2)
O1 Rb1 O2 . 1_545 101.92(19)
O1 Rb1 N2 1_545 4_656 156.3(3)
O1 Rb1 N2 1_545 1_455 57.42(17)
O1 Rb1 N2 1_545 5_666 156.3(3)
O1 Rb1 N2 . 4_656 89.0(2)
O1 Rb1 N2 . 5_666 89.0(2)
O1 Rb1 N2 . 4_646 156.3(3)
O1 Rb1 N2 . 1_455 57.42(17)
O1 Rb1 N2 1_545 4_646 88.98(19)
O1 Rb1 N1 . . 85.9(3)
O1 Rb1 N1 1_545 8_565 85.9(3)
O1 Rb1 N1 1_545 . 133.5(3)
O1 Rb1 N1 . 8_565 133.5(3)
O2 Rb1 Rb2 1_545 1_545 51.77(13)
O2 Rb1 Rb2 . 1_545 51.77(13)
O2 Rb1 O1 . 5_566 130.55(13)
O2 Rb1 O1 1_545 5_566 130.55(13)
O2 Rb1 O2 . 1_545 92.4(2)
O2 Rb1 N2 . 4_656 93.14(17)
O2 Rb1 N2 1_545 5_666 166.8(2)
O2 Rb1 N2 1_545 4_646 93.14(17)
O2 Rb1 N2 . 1_455 86.0(2)
O2 Rb1 N2 . 5_666 93.14(17)
O2 Rb1 N2 . 4_646 166.8(2)
O2 Rb1 N2 1_545 4_656 166.8(2)
O2 Rb1 N2 1_545 1_455 86.0(2)
O2 Rb1 N1 . . 58.5(3)
O2 Rb1 N1 . 8_565 103.0(3)
O2 Rb1 N1 1_545 . 103.0(3)
O2 Rb1 N1 1_545 8_565 58.5(3)
N2 Rb1 Rb2 1_455 1_545 57.66(19)
N2 Rb1 Rb2 4_646 1_545 139.21(14)
N2 Rb1 Rb2 5_666 1_545 139.21(14)
N2 Rb1 Rb2 4_656 1_545 139.21(14)
N2 Rb1 O1 5_666 5_566 51.21(19)
N2 Rb1 O1 4_656 5_566 51.21(19)
N2 Rb1 O1 1_455 5_566 75.6(2)
N2 Rb1 O1 4_646 5_566 51.21(19)
N2 Rb1 N2 4_656 1_455 106.3(2)
N2 Rb1 N2 4_646 1_455 106.3(2)
N2 Rb1 N2 5_666 1_455 106.3(2)
N2 Rb1 N2 4_656 4_646 79.1(2)
N2 Rb1 N2 4_656 5_666 0.0(5)
N2 Rb1 N2 5_666 4_646 79.1(2)
N1 Rb1 Rb2 8_565 1_545 100.3(2)
N1 Rb1 Rb2 . 1_545 100.3(2)
N1 Rb1 O1 . 5_566 119.1(3)
N1 Rb1 O1 8_565 5_566 119.1(3)
N1 Rb1 N2 . 4_656 70.0(3)
N1 Rb1 N2 8_565 4_646 70.0(3)
N1 Rb1 N2 . 5_666 70.0(3)
N1 Rb1 N2 8_565 5_666 108.5(3)
N1 Rb1 N2 . 4_646 108.5(3)
N1 Rb1 N2 . 1_455 143.4(3)
N1 Rb1 N2 8_565 1_455 143.4(3)
N1 Rb1 N2 8_565 4_656 108.5(3)
N1 Rb1 N1 . 8_565 62.4(6)
O1 Rb2 O1 . 1_565 92.3(2)
O1 Rb2 O2 1_565 6_566 95.11(15)
O1 Rb2 O2 . 1_565 98.78(18)
O1 Rb2 O2 . 6_556 95.11(15)
O1 Rb2 O2 1_565 6_556 168.22(18)
O1 Rb2 O2 . 6_566 168.22(18)
O1 Rb2 O2 1_565 1_565 30.8(2)
O1 Rb2 O2 1_565 . 98.77(18)
O1 Rb2 O2 . . 30.8(2)
O1 Rb2 N2 . 1_465 56.23(17)
O1 Rb2 N2 1_565 1_465 56.23(17)
O1 Rb2 N1 1_565 6_566 85.1(3)
O1 Rb2 N1 . 6_566 134.7(3)
O1 Rb2 N1 . 6_556 76.0(3)
O1 Rb2 N1 . 1_465 119.6(3)
O1 Rb2 N1 . 8_475 74.5(3)
O1 Rb2 N1 1_565 3_465 134.7(3)
O1 Rb2 N1 1_565 8_475 119.6(3)
O1 Rb2 N1 1_565 1_465 74.5(3)
O1 Rb2 N1 1_565 6_556 140.3(3)
O1 Rb2 N1 . 3_465 85.1(3)
O2 Rb2 O2 6_556 6_566 76.22(17)
O2 Rb2 O2 . 6_566 154.83(12)
O2 Rb2 O2 1_565 6_566 92.24(11)
O2 Rb2 O2 1_565 . 89.1(2)
O2 Rb2 O2 1_565 6_556 154.83(12)
O2 Rb2 O2 . 6_556 92.24(11)
O2 Rb2 N2 1_565 1_465 83.6(2)
O2 Rb2 N2 6_566 1_465 121.53(19)
O2 Rb2 N2 6_556 1_465 121.53(19)
O2 Rb2 N2 . 1_465 83.6(2)
O2 Rb2 N1 1_565 8_475 150.4(3)
O2 Rb2 N1 . 6_556 53.2(3)
O2 Rb2 N1 . 1_465 150.4(3)
O2 Rb2 N1 . 8_475 97.3(3)
O2 Rb2 N1 6_566 6_556 103.6(3)
O2 Rb2 N1 1_565 6_566 59.4(3)
O2 Rb2 N1 1_565 6_556 112.7(3)
O2 Rb2 N1 1_565 1_465 97.3(3)
O2 Rb2 N1 6_556 6_556 51.0(3)
O2 Rb2 N1 . 3_465 59.4(3)
O2 Rb2 N1 1_565 3_465 105.0(3)
O2 Rb2 N1 . 6_566 105.0(3)
N2 Rb2 N1 1_465 6_556 131.7(3)
N1 Rb2 O2 1_465 6_556 93.8(3)
N1 Rb2 O2 1_465 6_566 54.2(3)
N1 Rb2 O2 6_566 6_566 55.3(3)
N1 Rb2 O2 8_475 6_566 93.8(3)
N1 Rb2 O2 3_465 6_556 55.3(3)
N1 Rb2 O2 8_475 6_556 54.2(3)
N1 Rb2 O2 3_465 6_566 96.1(3)
N1 Rb2 O2 6_566 6_556 96.1(3)
N1 Rb2 N2 8_475 1_465 68.5(3)
N1 Rb2 N2 3_465 1_465 141.3(3)
N1 Rb2 N2 1_465 1_465 68.5(3)
N1 Rb2 N2 6_566 1_465 141.3(3)
N1 Rb2 N1 8_475 1_465 63.8(6)
N1 Rb2 N1 6_566 1_465 103.1(5)
N1 Rb2 N1 6_566 8_475 143.7(3)
N1 Rb2 N1 3_465 6_556 11.3(4)
N1 Rb2 N1 3_465 6_566 66.4(6)
N1 Rb2 N1 6_566 6_556 77.7(3)
N1 Rb2 N1 3_465 8_475 103.1(5)
N1 Rb2 N1 8_475 6_556 94.0(2)
N1 Rb2 N1 3_465 1_465 143.7(3)
N1 Rb2 N1 1_465 6_556 144.2(4)
Rb1 O1 Rb1 1_565 5_566 74.44(17)
Rb1 O1 Rb1 . 1_565 94.4(2)
Rb1 O1 Rb1 . 5_566 74.44(17)
Rb1 O1 Rb2 . 1_545 80.53(7)
Rb1 O1 Rb2 1_565 . 80.53(7)
Rb1 O1 Rb2 1_565 1_545 153.3(3)
Rb1 O1 Rb2 . . 153.3(3)
Rb2 O1 Rb1 . 5_566 127.97(15)
Rb2 O1 Rb1 1_545 5_566 127.97(15)
Rb2 O1 Rb2 1_545 . 92.3(2)
O2 O1 Rb1 . 5_566 135.7(5)
O2 O1 Rb1 . . 75.9(3)
O2 O1 Rb1 . 1_565 75.9(3)
O2 O1 Rb2 . . 77.4(3)
O2 O1 Rb2 . 1_545 77.4(3)
Rb1 O2 Rb1 . 1_565 92.4(2)
Rb1 O2 Rb2 1_565 . 78.45(8)
Rb1 O2 Rb2 . . 144.3(3)
Rb1 O2 Rb2 1_565 6_646 134.1(3)
Rb1 O2 Rb2 . 6_646 78.75(10)
Rb1 O2 Rb2 . 1_545 78.45(8)
Rb1 O2 Rb2 . 6_656 134.1(3)
Rb1 O2 Rb2 1_565 1_545 144.3(3)
Rb1 O2 Rb2 1_565 6_656 78.75(10)
Rb2 O2 Rb2 1_545 . 89.1(2)
Rb2 O2 Rb2 6_646 6_656 76.22(17)
Rb2 O2 Rb2 . 6_656 78.31(10)
Rb2 O2 Rb2 1_545 6_646 78.32(10)
Rb2 O2 Rb2 . 6_646 131.6(3)
Rb2 O2 Rb2 1_545 6_656 131.6(3)
O1 O2 Rb1 . . 72.6(3)
O1 O2 Rb1 . 1_565 72.6(3)
O1 O2 Rb2 . . 71.8(3)
O1 O2 Rb2 . 6_656 141.86(9)
O1 O2 Rb2 . 6_646 141.86(9)
O1 O2 Rb2 . 1_545 71.8(3)
Rb1 N2 Rb1 5_666 1_655 73.7(2)
Rb1 N2 Rb1 5_666 5_656 79.1(2)
Rb1 N2 Rb1 5_656 1_655 73.7(2)
Rb1 N2 Rb2 1_655 1_645 66.4(2)
Rb1 N2 Rb2 5_656 1_645 123.1(3)
Rb1 N2 Rb2 5_666 1_645 123.1(3)
Rb1 N1 Rb1 . 1_565 73.5(3)
Rb1 N1 Rb2 . 1_655 161.2(5)
Rb1 N1 Rb2 . 6_656 116.4(4)
Rb2 N1 Rb1 6_646 . 79.2(4)
Rb2 N1 Rb1 1_655 1_565 93.0(4)
Rb2 N1 Rb1 6_656 1_565 66.4(3)
Rb2 N1 Rb1 1_645 . 114.5(5)
Rb2 N1 Rb1 6_646 1_565 116.9(4)
Rb2 N1 Rb1 1_645 1_565 162.1(5)
Rb2 N1 Rb2 1_645 1_655 75.0(3)
Rb2 N1 Rb2 1_645 6_656 118.8(4)
Rb2 N1 Rb2 6_656 1_655 67.5(3)
Rb2 N1 Rb2 6_646 6_656 77.7(3)
Rb2 N1 Rb2 6_646 1_655 119.1(4)
Rb2 N1 Rb2 6_646 1_645 80.9(4)
N1 N1 Rb1 8_575 1_565 47.7(2)
N1 N1 Rb1 8_575 . 121.2(3)
N1 N1 Rb2 8_575 6_656 45.5(2)
N1 N1 Rb2 8_575 1_655 46.9(3)
N1 N1 Rb2 8_575 6_646 123.2(3)
N1 N1 Rb2 8_575 1_645 121.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Rb1 Rb2 1_545 3.6383(15)
Rb1 O1 . 2.790(5)
Rb1 O1 5_566 3.579(8)
Rb1 O1 1_545 2.790(6)
Rb1 O2 . 2.836(5)
Rb1 O2 1_545 2.836(5)
Rb1 N2 1_455 3.292(12)
Rb1 N2 5_666 3.215(8)
Rb1 N2 4_656 3.215(8)
Rb1 N2 4_646 3.215(8)
Rb1 N1 8_565 3.157(14)
Rb1 N1 . 3.157(14)
Rb2 O1 . 2.839(6)
Rb2 O1 1_565 2.839(6)
Rb2 O2 1_565 2.917(6)
Rb2 O2 6_566 3.316(6)
Rb2 O2 . 2.917(6)
Rb2 O2 6_556 3.316(6)
Rb2 N2 1_465 3.356(11)
Rb2 N1 1_465 3.095(15)
Rb2 N1 8_475 3.095(15)
Rb2 N1 6_556 3.507(15)
Rb2 N1 3_465 2.988(14)
Rb2 N1 6_566 2.988(14)
O1 Rb1 5_566 3.579(8)
O1 Rb1 1_565 2.790(5)
O1 Rb2 1_545 2.839(6)
O1 O2 . 1.530(11)
O2 Rb1 1_565 2.836(5)
O2 Rb2 6_646 3.316(6)
O2 Rb2 6_656 3.316(6)
O2 Rb2 1_545 2.917(6)
N2 Rb1 5_666 3.215(8)
N2 Rb1 1_655 3.292(12)
N2 Rb1 5_656 3.215(8)
N2 Rb2 1_645 3.356(11)
N1 Rb1 1_565 3.652(15)
N1 Rb2 6_646 2.988(14)
N1 Rb2 6_656 3.507(15)
N1 Rb2 1_655 3.598(14)
N1 Rb2 1_645 3.095(15)
N1 N1 8_575 0.82(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O2 . 1.05(14) 1.98(15) 2.941(16) 151(8)
N1 H1B O2 3_565 0.97(13) 2.04(15) 2.926(15) 151(8)
N1 H1C O1 1_655 0.82(14) 3.07(16) 3.597(16) 125(11)
N2 H2A N2 5_666 0.74(16) 3.03(12) 3.57(2) 131(6)
N2 H2A N2 4_646 0.74(16) 3.03(12) 3.57(2) 131(6)
N2 H2A N2 4_656 0.74(16) 3.03(12) 3.57(2) 131(6)
N2 H2B O1 1_655 1.01(11) 1.95(11) 2.955(10) 173(8)

_cod_database_fobs_code 2242025
