Preparations, Structures, and Magnetic Properties of a Series of Novel Copper(II)-Lanthanide(III) Coordination Polymers via Hydrothermal Reaction
Yucang Liang; Maochun Hong; Weiping Su; Rong Cao; Wenjian Zhang; Inorganic Chemistry 40 (2001) 4574–4582; doi:10.1021/ic0100929

data_4320169
_publ_section_title
;
 Preparations, Structures, and Magnetic Properties of a Series of Novel
 Copper(II)-Lanthanide(III) Coordination Polymers via Hydrothermal
 Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4574
_journal_page_last               4582
_journal_paper_doi               10.1021/ic0100929
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H56 Cu2 Gd4 N8 O48'
_chemical_formula_weight         2365.17
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.260(2)
_cell_length_b                   25.543(5)
_cell_length_c                   7.7815(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.59
_cell_volume                     1825.4(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7299
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.271
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.233
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0911
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          2853
_reflns_number_total             3179
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100929_4.cif
_cod_data_source_block           lyc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1825.3(6)
_cod_database_code               4320169