[C6N4H24]CoBe6P6O24·3H2O: a novel 3-dimensional beryllophosphate zeolite-like structure encapsulating CoII ions
Zhang, Haoyu; Weng, Linhong; Zhou, Yaming; Chen, Zhenxia; Sun, Jinyu; Zhao, Dongyuan; Journal of Materials Chemistry 12 (2002) 658–; doi:10.1039/b106643a

data_7204223
_publ_section_title
;
 [C6N4H24]CoBe6P6O24&#x00B7;3H2O: a novel 3-dimensional
 beryllophosphate zeolite-like structure encapsulating CoII ions
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              658
_journal_paper_doi               10.1039/b106643a
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C H5 Be Co0.17 N0.67 O4.5 P'
_chemical_formula_weight         148.19
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   NONE
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   12.380(3)
_cell_length_b                   12.380(3)
_cell_length_c                   14.558(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1932.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7586
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1353
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0000P)^2^+91.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                750
_reflns_number_total             756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106643a.txt
_cod_data_source_block           010316b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1932.5(10)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_original_formula_sum        'C H5 Be Co0.17 N0.67 O4.50 P'
_cod_database_code               7204223