<i>catena</i>-Poly[[copper(I)-μ-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine] hexafluoridophosphate acetonitrile monosolvate] from single-crystal synchrotron data
Xiao, Linda; Bhadbhade, Mohan; Baker, Anthony T.; Acta Crystallographica Section E 69 (2013) m231–; doi:10.1107/S1600536813006831

data_2237722
_publ_section_title
;
 <i>catena</i>-Poly[[copper(I)-\m-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine]
 hexafluoridophosphate acetonitrile monosolvate] from single-crystal
 synchrotron data
;
_journal_coeditor_code           VM2190
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m231
_journal_paper_doi               10.1107/S1600536813006831
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C21 H13 N5 S2)] P F6, C2 H3 N'
_chemical_formula_moiety         'C21 H13 Cu N5 S2 +, F6 P -, C2 H3 N'
_chemical_formula_sum            'C23 H16 Cu F6 N6 P S2'
_chemical_formula_weight         649.05
_chemical_name_systematic
;
<i>catena</i>-Poly[[copper(I)-\m-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine]
hexafluoridophosphate acetonitrile monosolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.525(3)
_cell_length_b                   13.950(3)
_cell_length_c                   14.626(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     2532.3(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BLU-ICE (McPhillips <i>et al.</i>, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28022
_diffrn_reflns_theta_full        23.83
_diffrn_reflns_theta_max         23.83
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+3.8973P],P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                3641
_reflns_number_total             3890
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2190.cif
_cod_data_source_block           I
_cod_original_cell_volume        2532.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237722
_cod_database_fobs_code          2237722