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_2018420
_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          '2N H4 + , C O3 2- , H2 O2'
_chemical_formula_moiety         '2(H4 N +), C O3 2-, H2 O2'
_chemical_formula_sum            'C H10 N2 O5'
_chemical_formula_weight         130.11
_chemical_name_common
;
Diammonium carbonate peroxosolvate
;
_chemical_name_systematic
;
Diammonium carbonate hydrogen peroxide monosolvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 98.050(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5657(9)
_cell_length_b                   9.9027(12)
_cell_length_c                   7.5819(9)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.981
_cell_measurement_theta_min      3.405
_cell_volume                     562.45(12)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5575
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.9402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1256
_reflns_number_total             1349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2018420
_cod_database_fobs_code          2018420