Hydrogen-bonding patterns in bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate
Neis, Christian; Morgenstern, Bernd; Hegetschweiler, Kaspar; Acta Crystallographica Section C 72 (2016) 28–34; doi:10.1107/S2053229615023165

data_2020319
_publ_section_title
;
 Hydrogen-bonding patterns in
 bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV)
 tetrachloride hexahydrate
;
_journal_coeditor_code           FP3019
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               34
_journal_paper_doi               10.1107/S2053229615023165
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H30 Ge N6 O6 4+, 4Cl -, 6H2 O'
_chemical_formula_moiety         'C12 H30 Ge N6 O6 4+, 4(Cl -), 6(H2 O)'
_chemical_formula_sum            'C12 H42 Cl4 Ge N6 O12'
_chemical_formula_weight         676.90
_chemical_name_common
'Bis(1,3,5-triazaniumyl-1,3,5-trideoxy-<i>cis</i>-inositolate-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')germanium(IV) tetrachloride hexahydrate'
_chemical_name_systematic
'Bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'from SHELXL-2014/6  with Microsoft Word 2011 for Mac Version 14.1.4'
_cell_angle_alpha                82.980(2)
_cell_angle_beta                 79.248(2)
_cell_angle_gamma                70.022(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5247(5)
_cell_length_b                   10.9152(6)
_cell_length_c                   15.1592(8)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      2.49
_cell_volume                     1299.78(13)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX/Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29040
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+1.0160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                5520
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3019sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020319.cif.

 Adding full bibliography for 2020319.cif.
;
_cod_database_code               2020319
_cod_database_fobs_code          2020319
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.523
_shelx_hkl_checksum              79724
_shelx_res_checksum              4957
_shelxl_version_number           2014/6