<i>cyclo</i>-Tetra-μ-fluorido-1:2κ^2^<i>F</i>;2:3κ^2^<i>F</i>;3:4κ^2^<i>F</i>;1:4κ^2^<i>F</i>-octanitrato-1κ^8^<i>O</i>,<i>O</i>';3κ^8^<i>O</i>,<i>O</i>'-tetrakis(1,10-phenanthroline)-2κ^4^<i>N</i>,<i>N</i>';4κ^4^<i>N</i>,<i>N</i>'-2,4-dichromium(III)-1,3-dineodymium(III) methanol tetrasolvate monohydrate
Birk, Torben; Schau-Magnussen, Magnus; Weyhermüller, Thomas; Bendix, Jesper; Acta Crystallographica Section E 67 (2011) m1561–m1562; doi:10.1107/S1600536811042383

data_2232495
_publ_section_title
;
 <i>cyclo</i>-Tetra-\m-fluorido-1:2\k^2^<i>F</i>;2:3\k^2^<i>F</i>;3:4\k^2^<i>F</i>;1:4\k^2^<i>F</i>-octanitrato-1\k^8^<i>O</i>,<i>O</i>';3\k^8^<i>O</i>,<i>O</i>'-tetrakis(1,10-phenanthroline)-2\k^4^<i>N</i>,<i>N</i>';4\k^4^<i>N</i>,<i>N</i>'-2,4-dichromium(III)-1,3-dineodymium(III)
 methanol tetrasolvate monohydrate
;
_journal_coeditor_code           WM2538
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1561
_journal_page_last               m1562
_journal_paper_doi               10.1107/S1600536811042383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cr2 Nd2 F4 (N O2)8 (C12 H8 N2)4], 4C H4 O, H2 O'
_chemical_formula_moiety         'C48 H32 Cr2 F4 N16 Nd2 O24, 4(C H4 O), H2 O'
_chemical_formula_sum            'C52 H50 Cr2 F4 N16 Nd2 O29'
_chemical_formula_weight         1831.56
_chemical_name_common            'Cr-F-Nd square'
_chemical_name_systematic
;
<i>cyclo</i>-Tetra-\m-fluorido-1:2\k^2^<i>F</i>;2:3\k^2^<i>F</i>;
3:4\k^2^<i>F</i>;1:4\k^2^<i>F</i>-octanitrato-1\k^8^<i>O</i>,<i>O</i>';
3\k^8^<i>O</i>,<i>O</i>'-tetrakis(1,10-phenanthroline)-
2\k^4^<i>N</i>,<i>N</i>';4\k^4^<i>N</i>,<i>N</i>'-2,4-dichromium(III)-
1,3-dineodymium(III) methanol tetrasolvate monohydrate
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   17.632(4)
_cell_length_b                   17.632(4)
_cell_length_c                   20.955(3)
_cell_measurement_reflns_used    120466
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      40.11
_cell_measurement_theta_min      2.26
_cell_volume                     6515(2)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            339826
_diffrn_reflns_theta_full        40.11
_diffrn_reflns_theta_max         40.11
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Gaussian; Coppens, 1970)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         10126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+22.4316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                6979
_reflns_number_total             10126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2538.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2232495
_cod_database_fobs_code          2232495