Spacer length-controlled assembly of [CunIn]-based coordination polymers from CuI and bis(4-phenylpyrimidine-2-thio)alkane ligands
Yang, Xiao-Juan; Li, Hong-Xi; Xu, Zhong-Lin; Li, Hai-Yan; Ren, Zhi-Gang; Lang, Jian-Ping; CrystEngComm 14 (2012) 1641–; doi:10.1039/c2ce06312c

data_7207445
_publ_section_title
;
 Spacer length-controlled assembly of [CunIn]-based coordination polymers
 from CuI and bis(4-phenylpyrimidine-2-thio)alkane ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1641
_journal_paper_doi               10.1039/c2ce06312c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C21 H15 Cu2 I2 N4 S2'
_chemical_formula_sum            'C21 H15 Cu2 I2 N4 S2'
_chemical_formula_weight         768.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.885(4)
_cell_length_b                   4.2080(8)
_cell_length_c                   13.807(3)
_cell_measurement_reflns_used    6478
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.0000
_cell_volume                     1134.7(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6924
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.796
_exptl_absorpt_correction_T_max  0.4471
_exptl_absorpt_correction_T_min  0.2499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.285
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0001P)^2^+104.0580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                1865
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06312c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7207445