1-D Polymers with Alternate Cu2 and Ln2 Units (Ln = Gd, Er, Y) and Carboxylate Linkages
Rafael Calvo; Raul E. Rapp; Edson Chagas; Rosana P. Sartoris; Ricardo Baggio; María T. Garland; Mireille Perec; Inorganic Chemistry 47 (2008) 10389–10397; doi:10.1021/ic8014089

data_4306579
_publ_section_title
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1-D Polymers with Alternate Cu2 and Ln2 Units (Ln = Gd, Er, Y) and
Carboxylate Linkages
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10389
_journal_page_last               10397
_journal_paper_doi               10.1021/ic8014089
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C40 H58 Cu2 O24 Y2. 3(H2 O)'
_chemical_formula_sum            'C40 H64 Cu2 O27 Y2'
_chemical_formula_weight         1281.81
_chemical_name_systematic
; 
Yttrium Copper Crotonate, hydrate
;
_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-97
_audit_update_record
;
2008-05-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.953(7)
_cell_length_b                   22.121(7)
_cell_length_c                   19.900(7)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      5.61
_cell_volume                     5869(4)
_computing_cell_refinement       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_collection       'SMART-NT V5.624 (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT V6.02a (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC(Sheldrick,1994)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT_NT (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+8.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                6551
_reflns_number_total             12298
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8014089_si_001_3.cif
_cod_data_source_block           YCuCrot
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_database_code               4306579