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_7012654
_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            'C45.33 H45.33 Be2 Br2 Cl16 Cu2 N4 O8'
_chemical_formula_weight         1646.31
_chemical_name_systematic
;
Copper(I) Bromide Complex with Beryllium
3-(Pyridyl-4)-2,4-Pentanedionate, Solvate with Chloroform
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 118.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.0193(9)
_cell_length_b                   25.1798(11)
_cell_length_c                   21.7707(9)
_cell_measurement_temperature    153(2)
_cell_volume                     10114.7(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93413
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.498
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       prism
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         23271
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.358
_refine_ls_restrained_S_obs      1.240
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_obs          0.0758
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+22.6051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2942
_refine_ls_wR_factor_obs         0.2088
_reflns_number_observed          16408
_reflns_number_total             30833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212733d.txt
_cod_data_source_block           d25
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.1090P)^2^+22.6051P] 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^)+(0.1090P)^2^+22.6051P] 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        10114.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012654