Alkyl pyridinium iodocyanocuprate(i) chains (RPy)<sub>2</sub>[Cu<sub>2</sub>I<sub>3</sub>(CN)]: insight into structural, electronic and spectroscopic properties.
Wells, Taylor C.; Streep, Michaela E.; Martucci, Abigail L.; Nicholas, Aaron D.; Pike, Robert D.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1492–1500; doi:10.1039/c9dt04340c

data_7703057
_publ_section_title
;
 Alkyl pyridinium iodocyanocuprate(i) chains
 (RPy)<sub>2</sub>[Cu<sub>2</sub>I<sub>3</sub>(CN)]: insight into
 structural, electronic and spectroscopic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1500
_journal_paper_doi               10.1039/c9dt04340c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C9 H14 N), C Cu2 I3 N'
_chemical_formula_sum            'C19 H28 Cu2 I3 N3'
_chemical_formula_weight         806.22
_chemical_name_systematic
'N-Butylpyridinium catena-mu2-cyanotri-mu2-iododicopper(I)'
_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-2018/3
_audit_update_record
;
2019-11-07 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8955(4)
_cell_length_b                   8.8088(3)
_cell_length_c                   20.4146(6)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      3.16
_cell_volume                     2518.33(13)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26524
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        66.942
_diffrn_reflns_theta_max         66.942
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    31.018
_exptl_absorpt_correction_T_max  0.2718
_exptl_absorpt_correction_T_min  0.0560
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0106P)^2^+18.9816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             4227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04340c2.cif
_cod_data_source_block           P21onc_a
_cod_depositor_comments
'Adding full bibliography for 7703057--7703060.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703057
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.047
_shelx_estimated_absorpt_t_max   0.169
_shelx_res_checksum              10896