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_4313429
_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
;
Catena[CuI(-2-Iodopyrazine-N)] (yellow modification)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1830(6)
_cell_length_b                   10.8138(8)
_cell_length_c                   17.961(4)
_cell_measurement_temperature    293(2)
_cell_volume                     812.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7669
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    10.205
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0038(4)
_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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0221P)^2^+0.6568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1676
_reflns_number_total             1829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026007u_1.cif
_cod_data_source_block           mw229
_cod_database_code               4313429