New potential open-framework materials in gallophosphate systems. Preparation and crystal structure of [NH3(CH2)3NH3]Ga3(PO4)3(OH)2·H2O and [NH2(CH2)3NH2]Ga3(PO4)3(H2O)
Chantal Brouca-Cabarrecq; Alain Mosset; J. Mater. Chem. 10 (2000) 445–450; doi:10.1039/a905099j

data_7203861
_publ_section_title
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 New potential open-framework materials in gallophosphate systems.
 Preparation and crystal structure of
 [NH3(CH2)3NH3]Ga3(PO4)3(OH)2&#x00B7;H2O and
 [NH2(CH2)3NH2]Ga3(PO4)3(H2O)
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_journal_issue                   2
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              445
_journal_page_last               450
_journal_paper_doi               10.1039/a905099j
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C3 H16 Ga3 N2 O15 P3'
_chemical_formula_weight         622.25
_chemical_name_systematic
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 ? 
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_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.043(3)
_cell_length_b                   15.989(4)
_cell_length_c                   18.308(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2939.9(15)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4266
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    5.878
_exptl_crystal_density_diffrn    2.812
_exptl_crystal_F_000             2448
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.00050(11)
_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_all   0.992
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1351
_refine_ls_wR_factor_obs         0.1164
_reflns_number_observed          2269
_reflns_number_total             4266
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a905099j.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] 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^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7203861