Structurally characterized luminescent lanthanide zinc carboxylate precursors for Ln-Zn-O nanomaterials.
Boyle, Timothy J.; Raymond, Rebecca; Boye, Daniel M.; Ottley, Leigh Anna M.; Lu, Ping; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8050–8063; doi:10.1039/c002492a

data_7025654
_publ_section_title
;
 Structurally characterized luminescent lanthanide zinc carboxylate
 precursors for Ln-Zn-O nanomaterials.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8050
_journal_page_last               8063
_journal_paper_doi               10.1039/c002492a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C40 H60 Dy N3 O10 Zn'
_chemical_formula_weight         970.78
_chemical_name_common            DyZnOBcpy
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.243(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5129(17)
_cell_length_b                   20.367(3)
_cell_length_c                   20.210(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4631.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28189
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6676
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0307P)^2^+3.2529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                5756
_reflns_number_total             6676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002492a.txt
_cod_data_source_block           7mr212ss
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4631.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7025654