[NH~3~(CH~2~)~3~NH~3~][Ga(P~2~O~7~)(H~2~PO~4~)]: a new organically templated gallium phosphate-diphosphate
Kissick, Judith L.; Chippindale, Ann M.; Acta Crystallographica Section E 58 (2002) m80–m82; doi:10.1107/S1600536802001344

data_2200935
_publ_section_title
;
 [NH~3~(CH~2~)~3~NH~3~][Ga(P~2~O~7~)(H~2~PO~4~)]: a new organically
 templated gallium phosphate-diphosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m80
_journal_page_last               m82
_journal_paper_doi               10.1107/S1600536802001344
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C3 H12 N2) [Ga (P2 O7) (H2 P O4)]'
_chemical_formula_moiety         'C3 H12 N2 1+, Ga H2 O11 P3 1-'
_chemical_formula_structural     'C3 H14 Ga N2 O11 P3'
_chemical_formula_sum            'C3 H14 Ga N2 O11 P3'
_chemical_formula_weight         416.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.007(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5390(7)
_cell_length_b                   15.9795(15)
_cell_length_c                   9.2826(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      10
_cell_volume                     1238.89(18)
_computing_cell_refinement       'XCAD4 (Harms, 1995)'
_computing_data_collection
;
CAD-4 EXPRESS (Enraf-Nonius, 1994)
;
_computing_molecular_graphics    'ATOMS (Shape Software, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Serial Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0355
_diffrn_reflns_av_sigmaI/netI    .0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2586
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         5.54
_diffrn_standards_decay_%        2.79
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.361
_exptl_absorpt_correction_T_max  .8094
_exptl_absorpt_correction_T_min  .6750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         .757
_refine_diff_density_min         -.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          .0372
_refine_ls_R_factor_gt           .0279
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.2495P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0700
_refine_ls_wR_factor_ref         .0743
_reflns_number_gt                1082
_reflns_number_total             1267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6132.cif
_cod_data_source_block           I
_cod_original_cell_volume        1238.89(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200935
_cod_database_fobs_code          2200935