<i>catena</i>-Poly[[(pyrazine-2-carboxamide-κ<i>N</i>^4^)copper(I)]-μ~3~-iodido]
Krivosudský, Lukáš; Rakovský, Erik; Acta Crystallographica Section E 70 (2014) m267–m268; doi:10.1107/S1600536814013695

data_2239680
_publ_section_title
;
 <i>catena</i>-Poly[[(pyrazine-2-carboxamide-\k<i>N</i>^4^)copper(I)]-\m~3~-iodido]
;
_journal_coeditor_code           VN2084
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m268
_journal_paper_doi               10.1107/S1600536814013695
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu I (C5 H5 N3 O)]'
_chemical_formula_moiety         'C5 H5 Cu1 I1 N3 O1'
_chemical_formula_sum            'C5 H5 Cu I N3 O'
_chemical_formula_weight         313.56
_chemical_name_systematic
<i>catena</i>-Poly[[(pyrazine-2-carboxamide-\k<i>N</i>^4^)copper(I)]-\m~3~-iodido]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 111.712(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5408(7)
_cell_length_b                   4.07950(10)
_cell_length_c                   14.3164(3)
_cell_measurement_reflns_used    6637
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1602.89(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 1999), <i>Mercury</i> (Macrae <i>et
al.</i>, 2006) and
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003), <i>PLATON</i> (Spek,
2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Atlas
_diffrn_measurement_device_type
;
Agilent SuperNova
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11538
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_min         2.867
_exptl_absorpt_coefficient_mu    6.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0007648
_refine_ls_shift/su_mean         0.0000296
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + 6.36P]
 where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0421
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                1339
_reflns_number_total             2135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2084sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C5 H5 Cu1 I1 N3 O1'
_cod_database_code               2239680
_cod_database_fobs_code          2239680