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_7702034
_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         'C32 H42 Br5 Cu5 K N4 O P3, (C2 H3 N)1.3'
_chemical_formula_structural
'K(thf)[(P3 C2 Mes2) (Cu (Me C N) Br)4 (Cu Br)] * 1.3 (Me C N)'
_chemical_formula_sum            'C34.6 H45.9 Br5 Cu5 K N5.3 O P3'
_chemical_formula_weight         1401.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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                 127.4050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5159(3)
_cell_length_b                   25.8364(4)
_cell_length_c                   13.6766(2)
_cell_measurement_reflns_used    19169
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.3100
_cell_measurement_theta_min      3.3030
_cell_volume                     5477.94(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.791
_diffrn_reflns_theta_min         3.325
_exptl_absorpt_coefficient_mu    8.160
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0803P)^2^+15.8016P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4748
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01230a2.cif
_cod_data_source_block           j
_cod_original_cell_volume        5477.93(16)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C34.60 H45.90 Br5 Cu5 K N5.30 O P3'
_cod_database_code               7702034
_shelx_estimated_absorpt_t_min   0.544
_shelx_estimated_absorpt_t_max   0.736
_shelxl_version_number           2013-2
_shelx_res_checksum              61283