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_7703059
_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(C7 H10 N), C Cu2 I3 N'
_chemical_formula_sum            'C15 H20 Cu2 I3 N3'
_chemical_formula_weight         750.12
_chemical_name_systematic
'N-Ethylpyridinium catena-mu2-cyanotri-mu2-iododicopper(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2019-11-07 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3925(7)
_cell_length_b                   16.2544(8)
_cell_length_c                   9.1907(6)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.51
_cell_volume                     2075.0(2)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
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_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_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  0.0283
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_number            16145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.203
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_exptl_absorpt_coefficient_mu    6.514
_exptl_absorpt_correction_T_max  0.7984
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0080P)^2^+6.5315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1922
_reflns_number_total             2090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04340c2.cif
_cod_data_source_block           C2onc_a
_cod_depositor_comments
'Adding full bibliography for 7703057--7703060.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703059
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.712
_shelxl_version_number           2014/5
_shelx_res_checksum              83628