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_2018552
_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] , C6 H4 I2'
_chemical_formula_moiety         'C26 H28 Cu2 I2 N4, C6 H4 I2'
_chemical_formula_sum            'C32 H32 Cu2 I4 N4'
_chemical_formula_weight         1107.30
_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>']]
1,4-diiodobenzene monosolvate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.700(4)
_cell_length_b                   14.604(3)
_cell_length_c                   13.757(3)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1436
_cell_volume                     3351.5(14)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15742
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.1739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0428P)^2^+11.4239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2902
_reflns_number_total             3058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3014.cif
_cod_data_source_block           II
_cod_original_cell_volume        3351.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018552
_cod_database_fobs_code          2018552