Ammonium and caesium carbonate peroxosolvates: supramolecular networks formed by hydrogen bonds
Medvedev, Alexander G.; Mikhaylov, Alexey A.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Lev, Ovadia; Acta Crystallographica Section C 68 (2012) i20–i24; doi:10.1107/S0108270112006701

data_2018421
_publ_section_title
;
 Ammonium and caesium carbonate peroxosolvates: supramolecular networks
 formed by hydrogen bonds
;
_journal_coeditor_code           LG3077
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i20
_journal_page_last               i24
_journal_paper_doi               10.1107/S0108270112006701
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2Cs + , C O3 2- , 3H2 O2'
_chemical_formula_moiety         '2(Cs +), C O3 2-, 3(H2 O2)'
_chemical_formula_sum            'C H6 Cs2 O9'
_chemical_formula_weight         427.88
_chemical_name_common
;
Dicaesium carbonate triperoxosolvate
;
_chemical_name_systematic
;
Dicaesium carbonate hydrogen peroxide trisolvate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.820(2)
_cell_length_b                   5.9357(8)
_cell_length_c                   16.888(2)
_cell_measurement_reflns_used    6366
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.516
_cell_measurement_theta_min      2.286
_cell_volume                     1786.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16916
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  0.3733
_exptl_absorpt_correction_T_min  0.2342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.479
_refine_ls_extinction_coef       0.00131(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0121P)^2^+2.8879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                1841
_reflns_number_total             2154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3077.cif
_cod_data_source_block           II
_cod_database_code               2018421
_cod_database_fobs_code          2018421