[Ga4(C10H9N2)2(PO4)(H0.5PO4)2(HPO4)2(H2PO4)2(H2O)2]·H2O: a novel one-dimensional chain structure containing four different types of monophosphate
Chen, Ching-Yeh; Lo, Fang-Rey; Kao, Hsien-Ming; Lii, Kwang-Hwa; Chemical Communications  (2000) 1061–; doi:10.1039/b002182m

data_7115150
_publ_section_title
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 [Ga4(C10H9N2)2(PO4)(H0.5PO4)2(HPO4)2(H2PO4)2(H2O)2]&#x00B7;H2O: a novel
 one-dimensional chain structure containing four different types of
 monophosphate
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_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1061
_journal_paper_doi               10.1039/b002182m
_journal_year                    2000
_chemical_compound_source        'hydrothermal synthesis '
_chemical_formula_structural
'[Ga4(C10H9N2)2(PO4)(H0.5PO4)2(HPO4)2(H2PO4)2(H2O)2].H2O'
_chemical_formula_sum            'C20 H31 Ga4 N4 O31 P7'
_chemical_formula_weight         1319.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4161(6)
_cell_length_b                   8.04160(10)
_cell_length_c                   20.3515(4)
_cell_measurement_reflns_used    7407
_cell_measurement_temperature    293(2)
_cell_volume                     4030.81(13)
_computing_molecular_graphics    ATOMS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11223
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   'empirical (SADABS program)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    difmap
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         -0.074
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+13.4357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          3120
_reflns_number_total             4388
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002182m.txt
_cod_data_source_block           GaPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+13.4357P] 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^)+(0.0153P)^2^+13.4357P] 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_original_sg_symbol_H-M      C2/c
_cod_database_code               7115150