Alkyl Pyridinium Iodocuprate(I) Clusters: Structural Types and Charge Transfer Behavior.
Wheaton, Amelia M.; Streep, Michaela E.; Ohlhaver, Christopher M.; Nicholas, Aaron D.; Barnes, Francis H.; Patterson, Howard H.; Pike, Robert D.; ACS omega 3 (2018) 15281–15292; doi:10.1021/acsomega.8b01986

data_4516108
_publ_section_title
;
 Alkyl Pyridinium Iodocuprate(I) Clusters: Structural Types and Charge
 Transfer Behavior.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15281
_journal_page_last               15292
_journal_paper_doi               10.1021/acsomega.8b01986
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         '2(C9 H13 Cl N), Cu5 I7, C2 H3 N'
_chemical_formula_sum            'C20 H29 Cl2 Cu5 I7 N3'
_chemical_formula_weight         1588.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 106.1940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4604(10)
_cell_length_b                   10.8225(7)
_cell_length_c                   25.1937(17)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.39
_cell_volume                     3786.3(4)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    8.628
_exptl_absorpt_correction_T_max  0.4659
_exptl_absorpt_correction_T_min  0.1116
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_description       blade
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0174P)^2^+40.6077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7084
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01986_si_002.cif
_cod_data_source_block           mo_RDP653_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516108
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2014/5
_shelx_res_checksum              16871
_shelx_hkl_checksum              15507