Two-step construction of molecular and polymeric mixed-metal Cu(Co)/Be complexes employing functionality of a pyridyl substituted acetylacetonateElectronic supplementary information (ESI) available: synthesis and crystallography. See http://www.rsc.org/suppdata/dt/b2/b212733d/
Vreshch, Volodimir D.; Chernega, Alexander N.; Howard, Judith A. K.; Sieler, Joachim; Domasevitch, Konstantin V.; Dalton Transactions  (2003) 1707–; doi:10.1039/b212733d

data_7012651
_publ_section_title
;
 Two-step construction of molecular and polymeric mixed-metal Cu(Co)/Be
 complexes employing functionality of a pyridyl substituted
 acetylacetonateElectronic supplementary information (ESI) available:
 synthesis and crystallography. See
 http://www.rsc.org/suppdata/dt/b2/b212733d/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1707
_journal_paper_doi               10.1039/b212733d
_journal_year                    2003
_chemical_formula_sum            'C23 H34 Be Co N2 O12 S'
_chemical_formula_weight         630.52
_chemical_name_systematic
;
Bis-Methanol Cobalt(II) Sulfate Complex with
Beryllium 3-(4-Pyridyl)-2,4-pentanedionate, Solvate with 1 Methanol
and 1 Water
;
_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
_cell_angle_alpha                82.427(4)
_cell_angle_beta                 86.698(5)
_cell_angle_gamma                71.158(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5489(10)
_cell_length_b                   10.7797(12)
_cell_length_c                   15.7127(13)
_cell_measurement_temperature    223(2)
_cell_volume                     1517.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'SMART CCD Siemens'
_diffrn_measurement_method       'omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8474
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.693
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+2.8722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1480
_reflns_number_observed          4477
_reflns_number_total             5018
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212733d.txt
_cod_data_source_block           c1239
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+2.8722P] 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^)+(0.0664P)^2^+2.8722P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012651