Luminescent CuI thiocyanate complexes based on tris(2-pyridyl)phosphine and its oxide: from mono-, di- and trinuclear species to coordination polymers
Artem’ev, Alexander V.; Doronina, Evgeniya P.; Rakhmanova, Marianna I.; Sutyrina, Anastasiya O.; Bagryanskaya, Irina Yu.; Tolstoy, Peter M.; Gushchin, Artem L.; Mazur, Anton S.; Gusarova, Nina K.; Trofimov, Boris A.; New J. Chem. 40 (2016) 10028–; doi:10.1039/C6NJ02087A

data_7055808
_publ_section_title
;
 Luminescent CuI thiocyanate complexes based on tris(2-pyridyl)phosphine
 and its oxide: from mono-, di- and trinuclear species to coordination
 polymers
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10028
_journal_paper_doi               10.1039/C6NJ02087A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C32 H24 Cu2 N8 O2 P2 S2'
_chemical_formula_sum            'C32 H24 Cu2 N8 O2 P2 S2'
_chemical_formula_weight         805.73
_chemical_melting_point          482.15
_chemical_name_systematic
'copper(I) thiocyanate complex of  tris(2pyridyl)phosphine oxide'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.147(3)
_cell_angle_beta                 78.454(3)
_cell_angle_gamma                65.128(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3784(8)
_cell_length_b                   9.0242(8)
_cell_length_c                   13.1937(11)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.58
_cell_volume                     854.08(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.450
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0921
_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^)+(0.0894P)^2^+19.6032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3304
_refine_ls_wR_factor_ref         0.3340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02087a2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7055807--7055811.cif.'
_cod_database_code               7055808
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2013-4
_shelx_res_checksum              6384