Synthesis, characterization, and properties of the first indium borogermanate incorporating an organic amine ligand: InBGe2O6(OH)2(CH3CH(NH2)CH2NH2)·2H2O
Wang, Chih-Min; Chiu, Cheng-Wei; Lin, Hsiu-Mei; Lii, Kwang-Hwa; Journal of Solid State Chemistry 208 (2013) 116–119; doi:10.1016/j.jssc.2013.09.021

data_1562504
_publ_section_title
;
 Synthesis, characterization, and properties of the first indium
 borogermanate incorporating an organic amine ligand:
 InBGe2O6(OH)2(CH3CH(NH2)CH2NH2)&#x00B7;2H2O
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              116
_journal_page_last               119
_journal_paper_doi               10.1016/j.jssc.2013.09.021
_journal_volume                  208
_journal_year                    2013
_chemical_formula_sum            'C3 H16 B Ge2 In N2 O10'
_chemical_formula_weight         510.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.958(9)
_cell_angle_beta                 87.853(9)
_cell_angle_gamma                79.441(8)
_cell_formula_units_Z            2
_cell_length_a                   6.9459(9)
_cell_length_b                   8.8360(12)
_cell_length_c                   11.0226(16)
_cell_measurement_temperature    296(2)
_cell_volume                     663.18(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18917
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    6.274
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0022(7)
_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_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0630P)^2^+1.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2556
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-208-116.CIF
_cod_data_source_block           amineInBGeO
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562504