Synthesis and structures of carboxylate-bridged polynuclear copper(II)‒lanthanide(III) complexes [CuLn(C5H5N+CH2CO2−)5(H2O)5][ClO4]5·2H2O (Ln = La or Nd) and [Cu3Nd2(C5H5N+CH2CO2−)10(NO3)2(H2O)8][ClO4]10·4H2O
Yang, Yang-Yi; Wu, Yu-Luan; Long, La-Sheng; Chen, Xiao-Ming; Journal of the Chemical Society, Dalton Transactions  (1999) 2005–; doi:10.1039/a900647h

data_7027280
_publ_section_title
;
 Synthesis and structures of carboxylate-bridged polynuclear
 copper(II)--lanthanide(III) complexes
 [CuLn(C5H5N+CH2CO2&#x2212;)5(H2O)5][ClO4]5&#x00B7;2H2O
 (Ln&#x2005;=&#x2005;La or Nd) and
 [Cu3Nd2(C5H5N+CH2CO2&#x2212;)10(NO3)2(H2O)8][ClO4]10&#x00B7;4H2O
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_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2005
_journal_paper_doi               10.1039/a900647h
_journal_year                    1999
_chemical_formula_sum            'C35 H49 Cl5 Cu N5 Nd O37'
_chemical_formula_weight         1516.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 104.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.51(2)
_cell_length_b                   11.172(3)
_cell_length_c                   27.557(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     11164(9)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.471
_diffrn_measured_fraction_theta_max 0.471
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       '\w scan'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.000106(16)
_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   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         9788
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+50.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                6205
_reflns_number_total             9788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900647hsup1.cif
_cod_data_source_block           complex_1.Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+50.6729P] 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^)+(0.0913P)^2^+50.6729P] 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        11166(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7027280