Dimorphism of a New CuI Coordination Polymer: Synthesis, Crystal Structures and Properties of Catena[CuI(2-Iodopyrazine-N)] and Poly[CuI(μ2-2-Iodopyrazine-N,N')]
Christian Näther; Mario Wriedt; Inke Jess; Inorganic Chemistry 42 (2003) 2391–2397; doi:10.1021/ic026007u

data_4313430
_publ_section_title
;
 Dimorphism of a New CuI Coordination Polymer: Synthesis, Crystal
 Structures and Properties of Catena[CuI(2-Iodopyrazine-N)] and
 Poly[CuI(\m2-2-Iodopyrazine-N,N')]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2391
_journal_page_last               2397
_journal_paper_doi               10.1021/ic026007u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C4 H3 Cu I2 N2'
_chemical_formula_weight         396.42
_chemical_name_systematic
;
Poly[CuI(mu2-2-Iodopyrazine-N,N')] (red modification)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.644(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2679(5)
_cell_length_b                   13.9422(13)
_cell_length_c                   13.0174(13)
_cell_measurement_temperature    293(2)
_cell_volume                     773.76(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4326
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    10.715
_exptl_crystal_density_diffrn    3.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00178(14)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                1911
_reflns_number_total             2242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026007u_2.cif
_cod_data_source_block           mw225in
_cod_database_code               4313430