A two dimensional heterospin layer coordination polymer of {[LCuIIGdIII(NO3)CuI2(CN)4]·MeOH}n with short CuI⋯CuI bonds
Yan, Peng-Fei; Wang, Ying; Chen, Peng; Zhang, Ju-Wen; Wang, Yan; Li, Guang-Ming; CrystEngComm 12 (2010) 4084–; doi:10.1039/c0ce00207k

data_7212856
_publ_section_title
;
 A two dimensional heterospin layer coordination polymer of
 {[LCuIIGdIII(NO3)CuI2(CN)4]&#x00B7;MeOH}n with short CuI&#x22EF;CuI bonds
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4084
_journal_paper_doi               10.1039/c0ce00207k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C23 H22 Cu3 Gd N7 O8'
_chemical_formula_weight         872.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.913(2)
_cell_length_b                   33.876(7)
_cell_length_c                   7.9040(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2826.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1374
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26875
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    4.602
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1695
_refine_diff_density_max         1.891
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0029(3)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3931
_reflns_number_total             6449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00207k.txt
_cod_data_source_block           d
_cod_database_code               7212856