The first ionothermal synthesis of a germanium phosphate with one-dimensional chain-like structure.
Wang, Wei; Li, Yang; Liu, Lei; Dong, Jinxiang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10511–10513; doi:10.1039/c2dt30805c

data_7019976
_publ_section_title
;
 The first ionothermal synthesis of a germanium phosphate with
 one-dimensional chain-like structure.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10511
_journal_page_last               10513
_journal_paper_doi               10.1039/c2dt30805c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'Ge H6 N2 O8 P2, 2(H4 N), 0.38(H2 O)'
_chemical_formula_sum            'Ge H14.77 N4 O8.38 P2'
_chemical_formula_weight         340.8839
_chemical_name_common            TG27
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-04-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.622(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.644(4)
_cell_length_b                   5.1233(19)
_cell_length_c                   10.309(3)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.1382
_cell_measurement_theta_min      3.9957
_cell_volume                     538.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    PLATON(Spek,2003)
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku,2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         627
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                615
_reflns_number_total             627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30805c.txt
_cod_data_source_block           GePO-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7019976