[H~3~N(CH~2~)~2~NH~3~]~0.5~[BePO~4~], a beryllophosphate analogue of aluminosilicate zeolite gismondine
Harrison, William T. A.; Acta Crystallographica Section C 57 (2001) 891–892; doi:10.1107/S0108270101006928

data_2012133
_publ_section_title
;
 [H~3~N(CH~2~)~2~NH~3~]~0.5~[BePO~4~], a beryllophosphate analogue of
 aluminosilicate zeolite gismondine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              891
_journal_page_last               892
_journal_paper_doi               10.1107/S0108270101006928
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C2 H10 N2 )0.5 , (BePO4 )'
_chemical_formula_moiety         '0.5C2 H10 N2 2+ , BePO4 2- '
_chemical_formula_sum            'C H5 Be N O4 P'
_chemical_formula_weight         135.04
_chemical_name_common            'beryllophosphate gismondine'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.951(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6165(7)
_cell_length_b                   9.0032(7)
_cell_length_c                   9.6231(7)
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.02
_cell_volume                     833.05(11)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .039
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3583
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .555
_exptl_absorpt_correction_T_max  .974
_exptl_absorpt_correction_T_min  .912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         .580
_refine_diff_density_min         -.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                1001
_reflns_number_total             1227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2012133
_cod_database_fobs_code          2012133