A New Gallium Phosphate Templated by Tris(2-aminoethyl)amine: [Ga(HPO~4~)(PO~4~)(OH)].[(C~2~H~7~ N)~3~N].H~2~O
Serpaggi, Fabien; Loiseau, Thierry; Férey, Gérard; Acta Crystallographica Section C 53 (1997) 1568–1570; doi:10.1107/S0108270197006458

data_2006659
_publ_section_title
;
 A New Gallium Phosphate Templated by Tris(2-aminoethyl)amine:
 [Ga(HPO~4~)(PO~4~)(OH)].[(C~2~H~7~ N)~3~N].H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1568
_journal_page_last               1570
_journal_paper_doi               10.1107/S0108270197006458
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac    '[Ga2 (H P O4)2 (P O4)2 (O H)2], 2C6 H21 N4, 2H2 O'
_chemical_formula_sum            'C12 H50 Ga2 N8 O20 P4'
_chemical_formula_weight         889.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.423(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4881(10)
_cell_length_b                   10.3231(11)
_cell_length_c                   16.3226(11)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     1598.7(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990) option TREF 20'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED-2 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2998
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type
'integration from crystal shape (Sheldrick, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prismatic platelet'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.068
_refine_diff_density_max         .863
_refine_diff_density_min         -.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.133
_refine_ls_wR_factor_obs         .120
_reflns_number_observed          1971
_reflns_number_total             2891
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         444.72
_cod_original_formula_iupac          '[Ga (H P O4) (P O4) O H], C6 H21 N4, H2 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H25 Ga1 N4 O10 P2'
_cod_database_code               2006659