<i>catena</i>-Poly[[[(1,10-phenanthroline)copper(I)]-μ-cyanido] ethanol hemisolvate]
Nie, Jianhua; Wang, Jun; Dai, Chuntao; Acta Crystallographica Section E 66 (2010) m1538–m1539; doi:10.1107/S1600536810045186

data_2228348
_publ_section_title
;
 <i>catena</i>-Poly[[[(1,10-phenanthroline)copper(I)]-\m-cyanido]
 ethanol hemisolvate]
;
_journal_coeditor_code           HB5723
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1538
_journal_page_last               m1539
_journal_paper_doi               10.1107/S1600536810045186
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C N) (C12 H10 N2)], 0.5C2 H6 O'
_chemical_formula_moiety         'C13 H8 Cu1 N3, 0.5(C2 H6 O)'
_chemical_formula_sum            'C14 H11 Cu N3 O0.5'
_chemical_formula_weight         292.8
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(1,10-phenanthroline)copper(I)]-\m-cyanido] ethanol
hemisolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.974(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.4896(6)
_cell_length_b                   8.4033(3)
_cell_length_c                   16.5166(5)
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     2411.88(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21068
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.7262
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+1.9113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2624
_reflns_number_total             4729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5723.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H11 Cu1 N3 O0.5'
_cod_database_code               2228348
_cod_database_fobs_code          2228348