Syntheses and Structural Characterizations of Sheet- and Column-like Lanthanide-Transition Metal Arrays: The Effect of Hydrogen Bonding on the Structure When K+ Is Replaced by [NH4]+
Bin Du; Edward A. Meyers; Sheldon G. Shore; Inorganic Chemistry 40 (2001) 4353–4360; doi:10.1021/ic0014787

data_4320048
_publ_section_title
;
 Syntheses and Structural Characterizations of Sheet- and Column-like
 Lanthanide-Transition Metal Arrays: The Effect of Hydrogen Bonding on the
 Structure When K+ Is Replaced by [NH4]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4353
_journal_page_last               4360
_journal_paper_doi               10.1021/ic0014787
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C29 H49 Eu K N15 Ni2 O7'
_chemical_formula_weight         1028.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.46(3)
_cell_angle_beta                 98.58(3)
_cell_angle_gamma                98.15(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7980(18)
_cell_length_b                   15.627(3)
_cell_length_c                   17.969(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2311.3(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_method       '\w 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4480
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0466P)^2^+5.7584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3221
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014787_2.cif
_cod_data_source_block           eu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2311.3(8)
_cod_database_code               4320048