Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and Clusters
Markus R. Bürgstein; Michael T. Gamer; Peter W. Roesky; Journal of the American Chemical Society 126 (2004) 5213–5218; doi:10.1021/ja0396044

data_4112487
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universit\"at Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
 Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and
 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5213
_journal_page_last               5218
_journal_paper_doi               10.1021/ja0396044
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C176 H178 N24 O98 Tm14'
_chemical_formula_weight         6562.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.322(3)
_cell_length_b                   19.322(3)
_cell_length_c                   33.829(7)
_cell_measurement_temperature    203(2)
_cell_volume                     12630(4)
_computing_molecular_graphics    'Diamond 2.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Stoe IPDS '
_diffrn_measurement_method       'area detctor '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28393
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    4.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red '
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       'blocks '
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.102
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0779P)^2^+204.1475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1894
_refine_ls_wR_factor_obs         0.1472
_reflns_number_observed          3371
_reflns_number_total             4047
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0396044si20031114_124155_3.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0779P)^2^+204.1475P] 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^)+( 0.0779P)^2^+204.1475P]
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        12629.3(38)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4112487