Synthesis and characterization of (R-C5H14N2)(2)[Ga-4(C2O4)(H2PO4)(2)(PO4)(4)].2H(2)O, a layered gallium phosphatooxalate containing a chiral amine
Kwang-Hwa Lii; Ching-Yeh Chen; Inorganic Chemistry 39 (2000) 3374–3378; doi:10.1021/ic991356i

data_6000500
_publ_section_title
;
 Synthesis and characterization of
 (R-C5H14N2)(2)[Ga-4(C2O4)(H2PO4)(2)(PO4)(4)].2H(2)O, a layered gallium
 phosphatooxalate containing a chiral amine
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3374
_journal_page_last               3378
_journal_paper_doi               10.1021/ic991356i
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_sum            'C12 H36 Ga4 N4 O30 P6'
_chemical_formula_weight         1181.15
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 100.1510(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.0248(4)
_cell_length_b                   25.9554(14)
_cell_length_c                   9.0127(5)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    293(2)
_cell_volume                     1847.8(2)
_computing_data_reduction        'SHELXTL-PC program package'
_computing_molecular_graphics    ATOMS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Simens Smart CCD '
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10981
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.255
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(12)
_refine_ls_extinction_coef       0.0022(4)
_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   1.031
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_obs          0.0348
_refine_ls_shift/esd_max         -0.130
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+1.3061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0980
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          5458
_reflns_number_total             5923
_reflns_observed_criterion       >2sigma(I)
_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^)+(0.0624P)^2^+1.3061P] 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^)+(0.0624P)^2^+1.3061P] 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               6000500