(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_7121040
_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_formula_moiety         '2(C18 H36 K1 N2 O6), Ge7 P2'
_chemical_formula_sum            'C36 H72 Ge7 K2 N4 O12 P2'
_chemical_formula_weight         1401.24
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.8967(17)
_cell_length_b                   11.8967(17)
_cell_length_c                   22.394(5)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      53.66
_cell_measurement_theta_min      3
_cell_volume                     2744.8(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0848
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3313
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.986
_diffrn_reflns_theta_max         25.986
_diffrn_reflns_theta_min         2.687
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  0.6517
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Numerical absorption correction was calculated using XRED32 from the STOE.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1029
_reflns_number_total             1787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08348c2.cif
_cod_data_source_block           sm296_a
_cod_depositor_comments
'Adding full bibliography for 7121039--7121041.cif.'
_cod_original_cell_volume        2744.8(10)
_cod_database_code               7121040
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid body (RIGU) restrains
 O1, O2, N1, N2, C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K1, O1, O1, O1, O2, O2, O2, N1, N2, C1, C1, C1, C2, C2, C2, C3, C3, C3, C4,
 C4, C4, C5, C5, C5, C6, C6, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Ge1(0.33333) Ge3(0.5) Ge2(0.11111) Ge4(0.22222) P1(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_shelx_res_checksum              30275
_olex2_submission_original_sample_id SM296
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;