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_7703058
_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(C8 H12 N), C Cu2 I3 N'
_chemical_formula_sum            'C17 H24 Cu2 I3 N3'
_chemical_formula_weight         778.17
_chemical_name_systematic
'N-Propylpyridinium catena-mu2-cyanotri-mu2-iododicopper(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 102.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.4485(19)
_cell_length_c                   14.7668(19)
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_cell_measurement_temperature    100(2)
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_cell_volume                     2255.9(5)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
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_diffrn_measured_fraction_theta_max 0.993
_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'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
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_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.572
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0278
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+1.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0376
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_reflns_number_gt                3879
_reflns_number_total             4557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04340c2.cif
_cod_data_source_block           mo_RDP697_0m_a
_cod_depositor_comments
'Adding full bibliography for 7703057--7703060.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703058
_shelx_estimated_absorpt_t_min   0.142
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_shelxl_version_number           2014/5
_shelx_res_checksum              11287