Structural studies of some mono- and bi-nuclear heteroleptic trispyrazolyborate complexes containing eight-co-oordinated europium and gadolinium†
Lawrence, Royston G.; Hamor, Thomas A.; Jones, Christopher J.; Paxton, Keith; Rowley, Natalie M.; Journal of the Chemical Society, Dalton Transactions  (2001) 2121–; doi:10.1039/b100896j

data_7702545
_publ_section_title
;
 Structural studies of some mono- and bi-nuclear heteroleptic
 trispyrazolyborate complexes containing eight-co-oordinated europium and
 gadolinium&#x2020;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2121
_journal_paper_doi               10.1039/b100896j
_journal_year                    2001
_chemical_formula_sum            'C33 H31 B2 Eu N12 O2'
_chemical_formula_weight         801.28
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 90.240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.994(5)
_cell_length_b                   11.179(4)
_cell_length_c                   18.466(7)
_cell_measurement_reflns_used    10620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      3.10
_cell_volume                     3508(2)
_computing_cell_refinement       'R-Axis II software'
_computing_data_collection       'R-Axis II software'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    TeXsan
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku R-Axis II area detector'
_diffrn_measurement_method       'image-plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10620
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.837
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.893
_refine_diff_density_rms         '0.057 COMPOUND 3'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_obs          0.0185
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0255P)^2^+1.6614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0463
_refine_ls_wR_factor_obs         0.0459
_reflns_number_observed          3035
_reflns_number_total             3105
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100896j.txt
_cod_data_source_block           roy125rn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0255P)^2^+1.6614P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0255P)^2^+1.6614P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3508.1(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7702545