Poly[dimethyldiphenylphosphonium [di-μ~4~-iodido-tetra-μ~3~-iodido-pentacopper(I)]]
Jalilian, Ehsan; Lidin, Sven; Acta Crystallographica Section C 66 (2010) m227–m230; doi:10.1107/S0108270110027149

data_2017757
_publ_section_title
;
 Poly[dimethyldiphenylphosphonium
 [di-\m~4~-iodido-tetra-\m~3~-iodido-pentacopper(I)]]
;
_journal_coeditor_code           MX3031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m227
_journal_page_last               m230
_journal_paper_doi               10.1107/S0108270110027149
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C14 H16 P) [Cu5 I6]'
_chemical_formula_moiety         'C14 H16 P +, Cu5 I6 -'
_chemical_formula_sum            'C14 H16 Cu5 I6 P'
_chemical_formula_weight         1294.4
_chemical_name_systematic
;
Poly[dimethyldiphenylphosphonium
[di-\m~4~-iodido-tetra-\m~3~-iodido-pentacopper(I)]]
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2110(5)
_cell_length_b                   23.6861(4)
_cell_length_c                   5.82060(10)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.5187
_cell_measurement_theta_min      3.5967
_cell_volume                     2510.70(9)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>JANA2000</i> (Petricek <i>et al.</i>, 2000)'
_computing_structure_refinement
'<i>JANA2000</i> (Petricek <i>et al.</i>, 2000)'
_computing_structure_solution
'<i>Superflip</i> (Oszl\'anyi & S\"ut\>o, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type
'Oxford Diffraction Excalibur3 diffractometer with a Sapphire-3 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45244
_diffrn_reflns_theta_full        34.56
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.608
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.42331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flake
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.1577
_exptl_crystal_size_mid          0.1057
_exptl_crystal_size_min          0.0534
_refine_diff_density_max         1.87
_refine_diff_density_min         -2.73
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     126
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                3765
_reflns_number_total             5260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3031.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H16 Cu5 I6 P1'
_cod_database_code               2017757
_cod_database_fobs_code          2017757