1,2,4-Triphospholyl anions - versatile building blocks for the formation of 1D, 2D and 3D assemblies.
Heindl, Claudia; Peresypkina, Eugenia V.; Virovets, Alexander V.; Komarov, Vladislav Yu; Scheer, Manfred; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10245–10252; doi:10.1039/c5dt01230a

data_7702036
_publ_section_title
;
 1,2,4-Triphospholyl anions - versatile building blocks for the formation
 of 1D, 2D and 3D assemblies.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10245
_journal_page_last               10252
_journal_paper_doi               10.1039/c5dt01230a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'(C30 H37 Cu7 I6 N5 P3), 0.5(C6 H14), 0.4(C4 H10 O), 0.5(C H3 C N)'
_chemical_formula_structural
'[(P3 C2 tBu) Cu6 I7 (C H3 C N)5]*0.5(C6 H14)*0.4(C4 H10 O)*0.5(C H3 C N)'
_chemical_formula_sum            'C35.6 H49.5 Cu7 I6 N5.5 O0.4 P3'
_chemical_formula_weight         1860.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.096(5)
_cell_angle_beta                 89.381(5)
_cell_angle_gamma                64.029(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9259(10)
_cell_length_b                   12.3005(7)
_cell_length_c                   20.8887(11)
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    123.1(4)
_cell_measurement_theta_max      73.8200
_cell_measurement_theta_min      4.0440
_cell_volume                     2696.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16228
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'Micro-source X-ray tube'
_diffrn_source_type              'SuperNova X-ray Source'
_exptl_absorpt_coefficient_mu    31.041
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.2442
_exptl_crystal_size_mid          0.0851
_exptl_crystal_size_min          0.0501
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0972P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                8315
_reflns_number_total             10356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01230a2.cif
_cod_data_source_block           solv
_cod_original_cell_volume        2696.1(3)
_cod_original_formula_sum        'C35.60 H49.50 Cu7 I6 N5.50 O0.40 P3'
_cod_database_code               7702036
_shelxl_version_number           2013-2
_shelx_res_checksum              64490