A NdIIICuII Molecular Material with a Honeycomb-like Structure
Carole Daiguebonne; Olivier Guillou; Myrtil L. Kahn; Olivier Kahn; Robert L. Oushoorn; Kamal Boubekeur; Inorganic Chemistry 40 (2001) 176–178; doi:10.1021/ic000375l

data_4319105
_publ_section_title
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 A NdIIICuII Molecular Material with a Honeycomb-like Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              176
_journal_page_last               178
_journal_paper_doi               10.1021/ic000375l
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'GRCM - INSA-Rennes'
_chemical_formula_sum            'C26 H28 Cu2 N6 Nd1.33 O20'
_chemical_formula_weight         1063.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           146h
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   16.3144(12)
_cell_length_b                   16.3144(12)
_cell_length_c                   52.470(2)
_cell_measurement_temperature    293(2)
_cell_volume                     12094.4(13)
_computing_cell_refinement       CELL
_computing_data_collection       EXPOSE
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'WORD 7.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       IPDS
_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  0.1739
_diffrn_reflns_av_sigmaI/netI    0.2858
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            29231
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.889
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.793
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     329
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.3178
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         3.179
_refine_ls_shift/esd_mean        0.379
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2976
_refine_ls_wR_factor_obs         0.1776
_reflns_number_observed          2175
_reflns_number_total             12203
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic000375l.cif
_cod_data_source_block           ndcu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] 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^)+(0.0975P)^2^+0.0000P] 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        12094.4(14)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4319105