[((Cl)Im(Dipp))P[double bond, length as m-dash]P(Dipp)][GaCl4]: a polarized, cationic diphosphene.
Schwedtmann, Kai; Holthausen, Michael H.; Sala, Chris H.; Hennersdorf, Felix; Fröhlich, Roland; Weigand, Jan J.; Chemical communications (Cambridge, England) 52 (2016) 1409–1412; doi:10.1039/c5cc08248j

data_7118452
_publ_section_title
;
 [((Cl)Im(Dipp))P[double bond, length as m-dash]P(Dipp)][GaCl4]: a
 polarized, cationic diphosphene.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1409
_journal_page_last               1412
_journal_paper_doi               10.1039/c5cc08248j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 H60 Cl2 N2 P3, Cl4 Ga'
_chemical_formula_sum            'C42 H60 Cl6 Ga N2 P3'
_chemical_formula_weight         968.25
_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
_audit_creation_date             2015-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_audit_update_record
;
2015-09-30 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.6090(10)
_cell_angle_beta                 98.7010(10)
_cell_angle_gamma                97.4200(10)
_cell_formula_units_Z            4
_cell_length_a                   13.8028(4)
_cell_length_b                   17.4286(5)
_cell_length_c                   21.7529(6)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.081
_cell_measurement_theta_min      2.259
_cell_volume                     4844.6(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.945
_diffrn_reflns_theta_min         1.643
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0435 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.9150.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         22824
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0550P)^2^+1.7690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14837
_reflns_number_total             22824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08248j2.cif
_cod_data_source_block           added_by_encifer
_cod_database_code               7118452
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H76(0.021) H64(0.023) H13(0.022) H34(0.022) H32(0.023) H22(0.023)
 H67(0.023) H42A(0.036) H42B(0.036) H42C(0.036) H8(0.024) H31(0.026) H10(0.024)
 H6(0.028) H62(0.026) H30(0.025) H72(0.026) H60(0.026) H18(0.028) H7(0.03)
 H37(0.025) H77A(0.035) H77B(0.035) H77C(0.035) H73(0.029) H74(0.03)
 H23A(0.039) H23B(0.039) H23C(0.039) H66A(0.044) H66B(0.044) H66C(0.044)
 H61(0.028) H25(0.026) H50(0.033) H35A(0.038) H35B(0.038) H35C(0.038)
 H82A(0.048) H82B(0.048) H82C(0.048) H78A(0.037) H78B(0.037) H78C(0.037)
 H55(0.033) H19(0.036) H65A(0.044) H65B(0.044) H65C(0.044) H83A(0.037)
 H83B(0.037) H83C(0.037) H14A(0.043) H14B(0.043) H14C(0.043) H84A(0.047)
 H84B(0.047) H84C(0.047) H48(0.034) H15A(0.046) H15B(0.046) H15C(0.046)
 H69A(0.043) H69B(0.043) H69C(0.043) H49(0.037) H24A(0.043) H24B(0.043)
 H24C(0.043) H41A(0.046) H41B(0.046) H41C(0.046) H36A(0.043) H36B(0.043)
 H36C(0.043) H20(0.035) H52(0.039) H27A(0.055) H27B(0.055) H27C(0.055)
 H68A(0.046) H68B(0.046) H68C(0.046) H39A(0.05) H39B(0.05) H39C(0.05)
 H79(0.045) H26A(0.051) H26B(0.051) H26C(0.051) H40A(0.049) H40B(0.049)
 H40C(0.049) H57A(0.059) H57B(0.059) H57C(0.059) H56A(0.066) H56B(0.066)
 H56C(0.066) H12A(0.059) H12B(0.059) H12C(0.059) H38A(0.053) H38B(0.053)
 H38C(0.053) H11A(0.072) H11B(0.072) H11C(0.072) H53A(0.09) H53B(0.09)
 H53C(0.09) H81A(0.087) H81B(0.087) H81C(0.087) H54A(0.089) H54B(0.089)
 H54C(0.089) H80A(0.116) H80B(0.116) H80C(0.116)
 Fixed X: H76(0.172) H64(0.4444) H13(0.0178) H34(0.17) H32(0.5454) H22(0.4425)
 H67(0.0944) H42A(0.1393) H42B(0.179) H42C(0.1597) H8(-0.1132) H31(0.4369)
 H10(0.2927) H6(0.123) H62(0.1709) H30(0.2751) H72(0.2908) H60(0.4658)
 H18(0.4971) H7(-0.0426) H37(0.4974) H77A(0.1455) H77B(0.0534) H77C(0.1333)
 H73(0.4567) H74(0.5653) H23A(0.5915) H23B(0.6002) H23C(0.5212) H66A(0.4722)
 H66B(0.5777) H66C(0.5417) H61(0.3346) H25(0.104) H50(-0.0943) H35A(0.1264)
 H35B(0.0399) H35C(0.1166) H82A(0.3386) H82B(0.3311) H82C(0.4234) H78A(0.1617)
 H78B(0.0847) H78C(0.1967) H55(0.0235) H19(0.3814) H65A(0.5789) H65B(0.5989)
 H65C(0.516) H83A(0.3873) H83B(0.3042) H83C(0.2761) H14A(-0.1424) H14B(-0.1185)
 H14C(-0.0414) H84A(0.1136) H84B(0.1354) H84C(0.135) H48(0.1599) H15A(-0.0723)
 H15B(-0.1353) H15C(-0.1626) H69A(0.0443) H69B(-0.0226) H69C(0.0843) H49(-
 0.0113) H24A(0.4796) H24B(0.5788) H24C(0.5613) H41A(0.428) H41B(0.3517)
 H41C(0.3199) H36A(0.1488) H36B(0.0818) H36C(0.1965) H20(0.2128) H52(0.323)
 H27A(0.0714) H27B(-0.0065) H27C(0.0975) H68A(0.0648) H68B(-0.034) H68C(0.0178)
 H39A(0.5837) H39B(0.6617) H39C(0.6465) H79(0.511) H26A(0.0913) H26B(-0.0116)
 H26C(0.0544) H40A(0.3578) H40B(0.3746) H40C(0.452) H57A(-0.0579) H57B(-0.1327)
 H57C(-0.1451) H56A(-0.1375) H56B(-0.116) H56C(-0.0398) H12A(0.2479)
 H12B(0.3451) H12C(0.237) H38A(0.6144) H38B(0.6194) H38C(0.5219) H11A(0.3237)
 H11B(0.3958) H11C(0.2992) H53A(0.3224) H53B(0.4157) H53C(0.3191) H81A(0.5951)
 H81B(0.673) H81C(0.6597) H54A(0.311) H54B(0.4039) H54C(0.3005) H80A(0.6307)
 H80B(0.6361) H80C(0.5397)
 Fixed Y: H76(0.0876) H64(0.372) H13(0.3253) H34(0.0854) H32(0.1717)
 H22(0.3804) H67(0.2745) H42A(0.063) H42B(-0.0139) H42C(-0.0091) H8(0.3255)
 H31(0.0722) H10(0.4676) H6(0.4424) H62(0.2296) H30(0.0302) H72(0.0305)
 H60(0.2987) H18(0.2913) H7(0.3781) H37(0.2714) H77A(0.1664) H77B(0.0928)
 H77C(0.0856) H73(0.0708) H74(0.1574) H23A(0.3044) H23B(0.3451) H23C(0.2627)
 H66A(0.4858) H66B(0.4706) H66C(0.4423) H61(0.2437) H25(0.2525) H50(0.3567)
 H35A(0.1676) H35B(0.0891) H35C(0.0924) H82A(-0.0128) H82B(-0.0474) H82C(0.022)
 H78A(-0.046) H78B(-0.0407) H78C(-0.0501) H55(0.3476) H19(0.2202) H65A(0.3068)
 H65B(0.3328) H65C(0.2546) H83A(0.1291) H83B(0.054) H83C(0.1426) H14A(0.2268)
 H14B(0.2152) H14C(0.1977) H84A(0.0811) H84B(0.0048) H84C(0.0008) H48(0.4372)
 H15A(0.4331) H15B(0.358) H15C(0.373) H69A(0.3439) H69B(0.3368) H69C(0.3958)
 H49(0.3984) H24A(0.4791) H24B(0.4751) H24C(0.4313) H41A(0.1239) H41B(0.0466)
 H41C(0.1345) H36A(-0.0438) H36B(-0.0425) H36C(-0.0505) H20(0.1958) H52(0.4517)
 H27A(0.3083) H27B(0.3035) H27C(0.3664) H68A(0.1466) H68B(0.1831) H68C(0.1929)
 H39A(0.1648) H39B(0.2488) H39C(0.1823) H79(0.241) H26A(0.1197) H26B(0.1529)
 H26C(0.1568) H40A(-0.0067) H40B(-0.0436) H40C(0.0333) H57A(0.4594)
 H57B(0.3853) H57C(0.4057) H56A(0.2544) H56B(0.2408) H56C(0.2206) H12A(0.5552)
 H12B(0.5812) H12C(0.584) H38A(0.2955) H38B(0.3595) H38C(0.3398) H11A(0.3636)
 H11B(0.4471) H11C(0.4126) H53A(0.3262) H53B(0.3935) H53C(0.3721) H81A(0.1301)
 H81B(0.2149) H81C(0.1626) H54A(0.5205) H54B(0.5416) H54C(0.5688) H80A(0.287)
 H80B(0.3375) H80C(0.3298)
 Fixed Z: H76(0.4986) H64(0.7167) H13(0.1407) H34(-0.0118) H32(-0.0755)
 H22(0.2092) H67(0.6929) H42A(0.1001) H42B(0.1134) H42C(0.0404) H8(-0.0162)
 H31(-0.1633) H10(0.0907) H6(-0.0608) H62(0.8406) H30(-0.1545) H72(0.3624)
 H60(0.8552) H18(0.3363) H7(-0.0882) H37(0.0823) H77A(0.4272) H77B(0.4116)
 H77C(0.3649) H73(0.3598) H74(0.4544) H23A(0.2624) H23B(0.2062) H23C(0.191)
 H66A(0.8135) H66B(0.7952) H66C(0.8529) H61(0.8933) H25(0.1943) H50(0.4789)
 H35A(-0.0761) H35B(-0.0944) H35C(-0.1422) H82A(0.5382) H82B(0.598)
 H82C(0.6038) H78A(0.3806) H78B(0.4292) H78C(0.453) H55(0.6355) H19(0.3756)
 H65A(0.7923) H65B(0.7302) H65C(0.7203) H83A(0.7232) H83B(0.7197) H83C(0.7293)
 H14A(0.0356) H14B(0.1062) H14C(0.0578) H84A(0.6043) H84B(0.6272) H84C(0.5527)
 H48(0.4298) H15A(0.1507) H15B(0.1639) H15C(0.0948) H69A(0.8185) H69B(0.7494)
 H69C(0.7751) H49(0.4058) H24A(0.3165) H24B(0.2869) H24C(0.3403) H41A(0.1976)
 H41B(0.1977) H41C(0.2131) H36A(-0.1341) H36B(-0.08) H36C(-0.0646) H20(0.3299)
 H52(0.5803) H27A(0.3258) H27B(0.2617) H27C(0.2837) H68A(0.7158) H68B(0.7028)
 H68C(0.7764) H39A(0.0872) H39B(0.1069) H39C(0.0353) H79(0.6129) H26A(0.2076)
 H26B(0.2066) H26C(0.275) H40A(0.0094) H40B(0.0684) H40C(0.0688) H57A(0.6448)
 H57B(0.6512) H57C(0.5837) H56A(0.5282) H56B(0.5982) H56C(0.5495) H12A(0.0013)
 H12B(0.0588) H12C(0.0767) H38A(-0.0104) H38B(0.061) H38C(0.0046) H11A(0.0046)
 H11B(0.0125) H11C(-0.0456) H53A(0.4964) H53B(0.5002) H53C(0.4427) H81A(0.6004)
 H81B(0.6312) H81C(0.555) H54A(0.4766) H54B(0.5366) H54C(0.5499) H80A(0.5294)
 H80B(0.6051) H80C(0.5509)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-04-03
_olex2_date_sample_submission    2015-04-03
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre in oil'
_olex2_submission_original_sample_id jjw0328
_olex2_submission_special_instructions 'No special instructions were received'