Rational synthesis of a heterotetranuclear CrIII2CuII2 species using a metaloximate as a building block. A magnetostructural study.
Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni; Dalton transactions (Cambridge, England : 2003)  (2007) 4675–4680; doi:10.1039/b706753d

data_7005909
_publ_section_title
;
 Rational synthesis of a heterotetranuclear CrIII2CuII2 species using a
 metaloximate as a building block. A magnetostructural study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4675
_journal_page_last               4680
_journal_paper_doi               10.1039/b706753d
_journal_year                    2007
_chemical_formula_moiety
'[C36 H62 Br2 Cr2 Cu2 N12 O6]2+, 2 (ClO4)-, 3 MeCN, 0.5 H2O'
_chemical_formula_sum            'C42 H72 Br2 Cl2 Cr2 Cu2 N15 O14.5'
_chemical_formula_weight         1480.95
_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                88.126(4)
_cell_angle_beta                 86.558(4)
_cell_angle_gamma                62.572(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6066(4)
_cell_length_b                   15.1533(4)
_cell_length_c                   15.1861(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2978.00(18)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '730 images at 1.5 deg. in \w, 30 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85515
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         18932
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+3.7309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                16245
_reflns_number_total             18932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706753d.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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        2978.00(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H72 Br2 Cl2 Cr2 Cu2 N15 O14.50'
_cod_database_code               7005909