A Simultaneous Reduction, Substitution, and Self-Assembly Reaction under Hydrothermal Conditions Afforded the First Diiodopyridine Copper(I) Coordination Polymer
Jack Y. Lu; Amy M. Babb; Inorganic Chemistry 41 (2002) 1339–1341; doi:10.1021/ic015589x

data_4317751
_publ_section_title
;
 A Simultaneous Reduction, Substitution, and Self-Assembly Reaction under
 Hydrothermal Conditions Afforded the First Diiodopyridine Copper(I)
 Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1339
_journal_page_last               1341
_journal_paper_doi               10.1021/ic015589x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C5 H3 Cu I4 N'
_chemical_formula_weight         648.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.34(3)
_cell_angle_beta                 88.44(3)
_cell_angle_gamma                83.10(3)
_cell_formula_units_Z            2
_cell_length_a                   4.2155(8)
_cell_length_b                   11.254(2)
_cell_length_c                   12.196(2)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.69
_cell_volume                     566.24(18)
_computing_cell_refinement       'Bruker Saint Software (Bruker, 1999)'
_computing_data_collection       'Siemens Smart Software (Siemens, 1996)'
_computing_data_reduction        'Bruker Saint Software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       CCD
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2953
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    12.779
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.2992
_exptl_absorpt_correction_type   Emperical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0059(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.524
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+2.9239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1937
_reflns_number_total             1937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015589x_1.cif
_cod_data_source_block           cuiina
_cod_original_cell_volume        566.24(19)
_cod_database_code               4317751