Partial in Situ Reduction of Copper(II) Resulting in One-Pot Formation of 2D Neutral and 3D Cationic Copper(I) Iodide-Pyrazine Coordination Polymers: Structure and Emissive Properties.
Malaestean, Iurie L.; Kravtsov, Victor Ch; Lipkowski, Janusz; Cariati, Elena; Righetto, Stefania; Marinotto, Daniele; Forni, Alessandra; Fonari, Marina S.; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00290

data_4345711
_publ_section_title
;
 Partial in Situ Reduction of Copper(II) Resulting in One-Pot Formation of
 2D Neutral and 3D Cationic Copper(I) Iodide-Pyrazine Coordination
 Polymers: Structure and Emissive Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00290
_journal_year                    2017
_chemical_formula_moiety         'C4 H4 Cu1 I1 N2'
_chemical_formula_sum            'C4 H4 Cu I N2'
_chemical_formula_weight         270.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.104(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2472(14)
_cell_length_b                   6.890(4)
_cell_length_c                   11.065(4)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      4.8475
_cell_volume                     320.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       '/w type'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11073
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.526
_diffrn_reflns_theta_min         4.848
_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan absorption
corrections were applied by using the SADABS program 
for area detector. The crystal faces were determined 
by APEX2/Crystal Faces 
APEX2 (version 2009.11-0). 
Program for Bruker CCD X-ray Diffractometer Control, 
Bruker AXS Inc., Madison, WI, 2009.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.088(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0081
_refine_ls_R_factor_gt           0.0081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+0.1695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0225
_refine_ls_wR_factor_ref         0.0225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                559
_reflns_number_total             562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00290_si_003.cif
_cod_data_source_block           CuIpyz_LT_R1
_cod_original_cell_volume        320.6(3)
_cod_original_formula_sum        'C4 H4 Cu1 I1 N2'
_cod_database_code               4345711
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29638
_shelx_hkl_checksum              84854