Novel bis(acylpyrazolonato)cadmium(II) derivatives and their reactivity toward aromatic and aliphatic N2-donor ligands
Pettinari, Claudio; Marchetti, Fabio; Cingolani, Augusto; Pettinari, Riccardo; Troyanov, Sergei I.; Drozdov, Andrei; Journal of the Chemical Society, Dalton Transactions  (2000) 831–; doi:10.1039/a908913f

data_7009140
_publ_section_title
;
 Novel bis(acylpyrazolonato)cadmium(II) derivatives and their
 reactivity toward aromatic and aliphatic N2-donor ligands
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              831
_journal_paper_doi               10.1039/a908913f
_journal_year                    2000
_chemical_formula_sum            'C46 H44 Cd N6 O4'
_chemical_formula_weight         857.27
_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                96.82(3)
_cell_angle_beta                 94.56(3)
_cell_angle_gamma                119.71(2)
_cell_formula_units_Z            8
_cell_length_a                   19.691(4)
_cell_length_b                   19.747(4)
_cell_length_c                   24.343(7)
_cell_measurement_temperature    160(2)
_cell_volume                     8057(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  IPDS(Stoe)
_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  0.1126
_diffrn_reflns_av_sigmaI/netI    0.2755
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33175
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2050
_refine_ls_number_reflns         20789
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                8186
_reflns_number_total             20789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908913f.txt
_cod_data_source_block           Cd(Qc)2.Phen
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8057(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009140