Self-assembly of [Cu3I2]- or [CuI]n-based (n = 2, 4, and ∞) coordination polymers from unsymmetrical bis(pyridyl) and in situ ligands: syntheses, structures, and properties
Zhang, Zhu-Yan; Deng, Zhao-Peng; Zhang, Xian-Fa; Huo, Li-Hua; Zhao, Hui; Gao, Shan; CrystEngComm 16 (2014) 359–; doi:10.1039/c3ce41774c

data_7213769
_publ_section_title
;
 Self-assembly of [Cu3I2]- or [CuI]n-based (n = 2, 4, and \\infty )
 coordination polymers from unsymmetrical bis(pyridyl) and in situ
 ligands: syntheses, structures, and properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              359
_journal_paper_doi               10.1039/c3ce41774c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C22 H22 Cu4 I4 N6, H2 O'
_chemical_formula_sum            'C22 H24 Cu4 I4 N6 O'
_chemical_formula_weight         1150.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 97.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.782(4)
_cell_length_b                   9.3645(19)
_cell_length_c                   18.609(4)
_cell_measurement_reflns_used    18763
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.09
_cell_volume                     3247.6(12)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_structure_refinement  'ORTEP-II (Johnson, 1976)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48566
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                4233
_reflns_number_total             7416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41774c.txt
_cod_data_source_block           4
_cod_original_cell_volume        3247.5(11)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7213769