<i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ~2~-iodido]
Yang, Yisheng; Chai, Wenxiang; Song, Li; Shu, Kangying; Acta Crystallographica Section E 66 (2010) m1486–; doi:10.1107/S1600536810043205

data_2227752
_publ_section_title
;
 <i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]-\m~2~-iodido]
;
_journal_coeditor_code           KP2280
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1486
_journal_paper_doi               10.1107/S1600536810043205
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu I (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu I N2'
_chemical_formula_sum            'C12 H8 Cu I N2'
_chemical_formula_weight         370.64
_chemical_name_systematic
;
<i>catena<i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]-
\m~2~-iodido]
;
_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                   4.1664(5)
_cell_length_b                   10.4621(11)
_cell_length_c                   25.518(4)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1038
_cell_volume                     1112.3(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.2896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.535
_refine_ls_abs_structure_details 'Flack (1983), <b>1020 Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0192P)^2^+0.4704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2380
_reflns_number_total             2567
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2280.cif
_cod_data_source_block           I
_cod_database_code               2227752
_cod_database_fobs_code          2227752