<i>catena</i>-Poly[copper(II)-di-μ-dicyanamido-μ-1,3-di-4-pyridylpropane]
Zhang, Jinfang; Acta Crystallographica Section E 65 (2009) m1044–; doi:10.1107/S1600536809030050

data_2223178
_publ_section_title
;
 <i>catena</i>-Poly[copper(II)-di-\m-dicyanamido-\m-1,3-di-4-pyridylpropane]
;
_journal_coeditor_code           PV2188
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1044
_journal_paper_doi               10.1107/S1600536809030050
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C2 N3)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C17 H14 Cu N8'
_chemical_formula_sum            'C17 H14 Cu N8'
_chemical_formula_weight         393.91
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(II)-di-\m-dicyanamido-\m-1,3-di-4-pyridylpropane]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2000)'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.097(3)
_cell_length_b                   10.163(2)
_cell_length_c                   12.920(3)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0877
_cell_measurement_theta_min      2.5951
_cell_volume                     1770.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       dtprofit.ref
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4144
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0.0025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0663P)^2^+4.1353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1490
_reflns_number_total             1713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2188.cif
_cod_data_source_block           I
_cod_original_cell_volume        1770.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223178
_cod_database_fobs_code          2223178