Solid-state reactivity of copper(i) iodide: luminescent 2D-coordination polymers of CuI with saturated bidentate nitrogen bases
Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Mazzeo, Paolo P.; Ventura, Barbara; New Journal of Chemistry 35 (2011) 339–; doi:10.1039/c0nj00547a

data_7052561
_publ_section_title
;
 Solid-state reactivity of copper(i) iodide: luminescent
 2D-coordination polymers of CuI with saturated bidentate nitrogen
 bases
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              339
_journal_paper_doi               10.1039/c0nj00547a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C4 H10 Cu I N2'
_chemical_formula_weight         276.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.315(2)
_cell_length_b                   12.2170(1)
_cell_length_c                   6.859(1)
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1716
_cell_measurement_theta_min      2.8290
_cell_volume                     743.30(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34 (release 24-02-2009 CrysAlis171 .NET)
(compiled Feb 24 2009,11:20:51)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34 (release 24-02-2009 CrysAlis171 .NET)
(compiled Feb 24 2009,11:20:51)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34 (release 24-02-2009 CrysAlis171 .NET)
(compiled Feb 24 2009,11:20:51)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type
;
'Goniometer KM4/Xcalibur, detector: Sapphire3'
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1717
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    6.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34 (release 24-02-2009 CrysAlis171 .NET)
(compiled Feb 24 2009,11:20:51)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.6877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                816
_reflns_number_total             898
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0NJ00547A.TXT
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        743.3(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7052561