(Ge<sub>2</sub>P<sub>2</sub>)<sup>2-</sup>: a binary analogue of P<sub>4</sub> as a precursor to the ternary cluster anion [Cd<sub>3</sub>(Ge<sub>3</sub>P)<sub>3</sub>]<sup>3</sup>.
Mitzinger, Stefan; Bandemehr, Jascha; Reiter, Kevin; Scott McIndoe, J.; Xie, Xiulan; Weigend, Florian; Corrigan, John F.; Dehnen, Stefanie; Chemical communications (Cambridge, England) 54 (2018) 1421–1424; doi:10.1039/c7cc08348c

data_7121039
_publ_section_title
;
 (Ge<sub>2</sub>P<sub>2</sub>)<sup>2-</sup>: a binary analogue of
 P<sub>4</sub> as a precursor to the ternary cluster anion
 [Cd<sub>3</sub>(Ge<sub>3</sub>P)<sub>3</sub>]<sup>3</sup>.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1039/c7cc08348c
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Ge2 P2, 2(C18 H36 K N2 O6), C2 H2 N2'
_chemical_formula_sum            'C38 H74 Ge2 K2 N6 O12 P2'
_chemical_formula_weight         1092.35
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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     dual
_audit_creation_date             2017-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                118.03(3)
_cell_angle_beta                 108.44(3)
_cell_angle_gamma                96.10(3)
_cell_formula_units_Z            1
_cell_length_a                   10.932(2)
_cell_length_b                   11.924(2)
_cell_length_c                   12.549(3)
_cell_measurement_reflns_used    34245
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.768
_cell_measurement_theta_min      1.957
_cell_volume                     1304.8(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_min         1.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Shape'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.091(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10561
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8825
_reflns_number_total             10561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08348c2.cif
_cod_data_source_block           sm382_p1
_cod_depositor_comments
'Adding full bibliography for 7121039--7121041.cif.'
_cod_original_cell_volume        1304.7(6)
_cod_database_code               7121039
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.909(16)
 0.091(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Shared sites
{Ge2, P2}
{Ge3, P3}
{Ge4, P4}
4. Uiso/Uaniso restraints and constraints
Uanis(Ge2) = Uanis(P2)
Uanis(Ge3) = Uanis(P3)
Uanis(Ge4) = Uanis(P4)
Uanis(N5) = Uanis(N6)
Uanis(C37) = Uanis(C38)
5. Others
 Fixed Sof: Ge2(0.66666) Ge3(0.66666) Ge4(0.66666) P2(0.33333) P3(0.33333)
 P4(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C13(H13A,H13B), C25(H25A,H25B), C3(H3A,H3B), C14(H14A,H14B),
 C16(H16A,H16B), C26(H26A,H26B), C10(H10A,H10B), C2(H2A,H2B), C15(H15A,H15B),
 C32(H32A,H32B), C1(H1A,H1B), C28(H28A,H28B), C22(H22A,H22B), C31(H31A,H31B),
 C20(H20A,H20B), C27(H27A,H27B), C19(H19A,H19B), C11(H11A,H11B), C34(H34A,H34B),
  C21(H21A,H21B), C8(H8A,H8B), C30(H30A,H30B), C29(H29A,H29B), C23(H23A,H23B),
 C36(H36A,H36B), C33(H33A,H33B), C35(H35A,H35B), C24(H24A,H24B), C5(H5A,H5B),
 C9(H9A,H9B), C12(H12A,H12B), C18(H18A,H18B), C7(H7A,H7B), C6(H6A,H6B),
 C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38)
;
_olex2_date_sample_data_collection 2017-03-16
_olex2_date_sample_submission    2017-03-16
_olex2_submission_original_sample_id SM382
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;