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_7702038
_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_structural
'[Cu6Cl4(P3C2(tBu)2)3(CuCl0.4(MeCN)0.6)(Cu(MeCN)3)0.25(CuCl0.87(MeCN)0.18)3]'
_chemical_formula_sum            'C33.8 H59.67 Cl6.85 Cu9.85 N1.9 P9'
_chemical_formula_weight         1640.09
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   35.50210(10)
_cell_length_b                   35.50210(10)
_cell_length_c                   35.50210(10)
_cell_measurement_reflns_used    34839
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.4410
_cell_measurement_theta_min      3.4950
_cell_volume                     44746.8(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.421
_diffrn_reflns_theta_min         3.521
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.649
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.325
_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            brown
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       block
_exptl_crystal_F_000             26011
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.128
_refine_diff_density_max         2.167
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details
;
 Flack x determined using 1773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0953P)^2^+353.4244P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3826
_reflns_number_total             3910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01230a2.cif
_cod_data_source_block           ch542mecn
_cod_original_cell_volume        44746.8(4)
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_original_formula_sum        'C33.80 H59.67 Cl6.85 Cu9.85 N1.90 P9'
_cod_database_code               7702038
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.371
_shelxl_version_number           2013-2
_shelx_res_checksum              44318