Polymorphism and tautomerism in [dienH2][Co(dien)2][Ge2S6] leading to different hydrogen bonded networks
Lichte, Jessica; Näther, Christian; Bensch, Wolfgang; CrystEngComm 16 (2014) 5551–; doi:10.1039/c4ce00312h

data_7215654
_publ_section_title
;
 Polymorphism and tautomerism in [dienH2][Co(dien)2][Ge2S6] leading to
 different hydrogen bonded networks
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5551
_journal_paper_doi               10.1039/c4ce00312h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H41 Co Ge2 N9 S6'
_chemical_formula_weight         708.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                71.000(2)
_cell_angle_beta                 78.352(2)
_cell_angle_gamma                73.441(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3224(3)
_cell_length_b                   14.6492(4)
_cell_length_c                   18.3710(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     2741.51(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38362
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  0.6177
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00077(14)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         13102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0415P)^2^+1.8145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                10537
_reflns_number_total             13102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00312h2.cif
_cod_data_source_block           jlgeo16
_cod_depositor_comments
'Adding full bibliography for 7215654--7215657.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215654