A "cation-less" oxalate-based ferromagnet formed by neutral bimetallic layers: {[Co(H2O)2]3[Cr(ox)3]2(18-crown-6)2}(infinity) (ox = oxalate dianion; 18-crown-6 = C12H24O6).
Coronado, Eugenio; Galan-Mascarós, José R; Martí-Gastaldo, Carlos; Inorganic chemistry 46 (2007) 8108–8110; doi:10.1021/ic700808h

data_4339476
_publ_section_title
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 A &quot;cation-less&quot; oxalate-based ferromagnet formed by neutral
 bimetallic layers: {[Co(H2O)2]3[Cr(ox)3]2(18-crown-6)2}(infinity) (ox =
 oxalate dianion; 18-crown-6 = C12H24O6).
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8108
_journal_page_last               8110
_journal_paper_doi               10.1021/ic700808h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H60 Co3 Cr2 O42'
_chemical_formula_weight         1445.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3950(4)
_cell_length_b                   15.6500(5)
_cell_length_c                   26.6700(10)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.93
_cell_volume                     6008.3(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27596
_diffrn_reflns_theta_full        22.74
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7937
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                5581
_reflns_number_total             7937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700808h.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4339476