Yttrium and Neodymium Di- and Monohalide Complexes Based on Scorpionate (Poly(pyrazolyl)borate) Ligands
David P. Long; A. Chandrasekaran; Roberta O. Day; Patricia A. Bianconi; Arnold L. Rheingold; Inorganic Chemistry 39 (2000) 4476–4487; doi:10.1021/ic991179l

data_4321422
_publ_section_title
;
 Yttrium and Neodymium Di- and Monohalide Complexes Based on Scorpionate
 (Poly(pyrazolyl)borate) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4476
_journal_page_last               4487
_journal_paper_doi               10.1021/ic991179l
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C20.5 H31 B Cl3 N8 Y'
_chemical_formula_weight         595.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.800(7)
_cell_length_b                   10.990(3)
_cell_length_c                   25.177(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5723(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5014
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.342
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         -0.065
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+21.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1882
_refine_ls_wR_factor_obs         0.1092
_reflns_number_observed          2447
_reflns_number_total             5014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991179l.cif
_cod_data_source_block           dl2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+21.7495P] 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^)+(0.0554P)^2^+21.7495P] 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        5723.3(26)
_cod_original_formula_sum        'C20.50 H31 B Cl3 N8 Y'
_cod_database_code               4321422
_cod_database_fobs_code          4321422