Two [Cu~2~I~2~]-based coordination polymers of 1,3-bis(pyridin-4-yl)propane
Wan, Li-Min; Yang, Zhou; Zheng, Ai-Xia; Ren, Zhi-Gang; Lang, Jian-Ping; Acta Crystallographica Section C 68 (2012) m181–m184; doi:10.1107/S0108270112025577

data_2018551
_publ_section_title
;
 Two [Cu~2~I~2~]-based coordination polymers of
 1,3-bis(pyridin-4-yl)propane
;
_journal_coeditor_code           YF3014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m181
_journal_page_last               m184
_journal_paper_doi               10.1107/S0108270112025577
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 I2 (C13 H14 N2)2] , 4C7 H9 N'
_chemical_formula_moiety         'C26 H28 Cu2 I2 N4, 4(C7 H9 N)'
_chemical_formula_sum            'C54 H64 Cu2 I2 N8'
_chemical_formula_weight         1206.02
_chemical_name_systematic
;
<i>catena</i>-poly[[[di-\m-iodido-dicopper(I)]-
bis[\m-1,3-bis(pyridin-4-yl)propane-\k^2^<i>N</i>:<i>N</i>']]
<i>p</i>-toluidine tetrasolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.19(3)
_cell_angle_beta                 111.06(3)
_cell_angle_gamma                109.30(3)
_cell_formula_units_Z            1
_cell_length_a                   10.119(2)
_cell_length_b                   12.370(3)
_cell_length_c                   12.962(3)
_cell_measurement_reflns_used    6516
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.1149
_cell_volume                     1313.5(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD area-detector'
_diffrn_measurement_method       \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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12464
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.4976
_exptl_absorpt_correction_T_min  0.3758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                4782
_reflns_number_total             5891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3014.cif
_cod_data_source_block           I
_cod_original_cell_volume        1313.4(5)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2018551
_cod_database_fobs_code          2018551