Syntheses, crystal structures and optical properties of two one-dimensional germanophosphates: HRb~3~Ge~2~(HPO~4~)~6~ and CsGe(HPO~4~)~2~(OH)
Song, Jun-Ling; Lu, Wen-Xiu; Guo, Tian-Shuo; Zhou, Yu-Hua; Acta Crystallographica Section C 74 (2018) 1146–1152; doi:10.1107/S2053229618012792

data_2021238
_publ_section_title
;
 Syntheses, crystal structures and optical properties of two
 one-dimensional germanophosphates: HRb~3~Ge~2~(HPO~4~)~6~ and
 CsGe(HPO~4~)~2~(OH)
;
_journal_coeditor_code           LY3074
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1146
_journal_page_last               1152
_journal_paper_doi               10.1107/S2053229618012792
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Cs Ge (H P O4)2 (O H)'
_chemical_formula_moiety         'Ge2 H6 O18 P4, 2(Cs)'
_chemical_formula_sum            'Cs Ge H3 O9 P2'
_chemical_formula_weight         414.48
_chemical_name_systematic
;
Caesium bis(\m-hydrogen phosphato)(\m-hydroxido)germanium
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.762(7)
_cell_angle_beta                 83.744(7)
_cell_angle_gamma                88.946(7)
_cell_formula_units_Z            4
_cell_length_a                   8.3453(18)
_cell_length_b                   9.642(2)
_cell_length_c                   9.739(2)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.46
_cell_volume                     778.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14635
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    8.974
_exptl_absorpt_correction_T_max  0.3107
_exptl_absorpt_correction_T_min  0.2804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.276
_refine_ls_extinction_coef       0.0209(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0110P)^2^+2.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                2830
_reflns_number_total             2964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ly3074sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2021237--2021238.cif.'
_cod_database_code               2021238
_cod_database_fobs_code          2021238