Two lantern-like 1D polymeric Schiff base copper(i/ii) complexes derived from copper(ii) salts containing rarely seen [CuI(NCS)4] bridges
You, Zhong-Lu; Xian, Dong-Mei; Zhang, Mei; CrystEngComm 14 (2012) 7133–; doi:10.1039/c2ce26201k

data_7208815
_publ_section_title
;
 Two lantern-like 1D polymeric Schiff base copper(i/ii) complexes derived
 from copper(ii) salts containing rarely seen [CuI(NCS)4] bridges
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7133
_journal_paper_doi               10.1039/c2ce26201k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C43 H57 Cu4 N10 O3 S4'
_chemical_formula_weight         1144.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.6498(8)
_cell_length_b                   20.6498(8)
_cell_length_c                   20.3322(13)
_cell_measurement_temperature    298(2)
_cell_volume                     7508.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13212
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.7035
_exptl_absorpt_correction_T_min  0.6702
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3534
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0323P)^2^+8.9356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2282
_reflns_number_total             3012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26201k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7208815