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_7055811
_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         'C34 H25 Cl3 Cu3 N9 O2 P2 S3'
_chemical_formula_sum            'C34 H25 Cl3 Cu3 N9 O2 P2 S3'
_chemical_formula_weight         1046.72
_chemical_melting_point          397
_chemical_name_systematic
'Solvate complex of copper(I) thiocyanate with tris(2-pyridyl)phosphine oxide  with chloroform'
_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-2014/7
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.626(2)
_cell_angle_beta                 89.461(2)
_cell_angle_gamma                62.746(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8672(7)
_cell_length_b                   12.4871(7)
_cell_length_c                   18.2320(11)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.21
_cell_volume                     2389.5(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.123
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+3.7949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9136
_reflns_number_total             11016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02087a2.cif
_cod_data_source_block           complex_4_sq
_cod_depositor_comments
'Adding full bibliography for 7055807--7055811.cif.'
_cod_database_code               7055811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              10602
_shelx_fab_checksum              96213