Octakis(ε-caprolactam-κ<i>O</i>)erbium(III) hexaisothiocyanatochromate(III)
Elisaveta V. Cherkasova; Eugenia V. Peresypkina; Alexander V. Virovets; Nina V. Podberezskaya; Tatyana G. Cherkasova; Acta Crystallographica Section C 63 (2007) m195–m198; doi:10.1107/S0108270107015181

data_2015969
_publ_section_title
;
 Octakis(\e-caprolactam-\k<i>O</i>)erbium(III)
 hexaisothiocyanatochromate(III)
;
_journal_coeditor_code           SU3006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m195
_journal_page_last               m198
_journal_paper_doi               10.1107/S0108270107015181
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Er (C6 H11 N O)8] [Cr (N C S)6]'
_chemical_formula_moiety         'C48 H88 Er N8 O8 3+ , C6 Cr N6 S6 3-'
_chemical_formula_structural     '[Er (C6 H11 N O)8] [Cr (N C S)6]'
_chemical_formula_sum            'C54 H88 Cr Er N14 O8 S6'
_chemical_formula_weight         1473.00
_chemical_name_systematic
;
Octakis(\e-caprolactam-\kO)erbium(III) hexaisothiocyanatochromate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   39.627(2)
_cell_length_b                   22.3406(11)
_cell_length_c                   23.7155(10)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      28.0853
_cell_measurement_theta_min      2.3542
_cell_volume                     20002.7(17)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics
'SHELXTL and TOPOS (Version 4.0 Professional; Blatov, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEX CCD area-detector'
_diffrn_measurement_method       'combined \w and \f'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9144
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.097
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         22829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+77.4938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                14450
_reflns_number_total             22829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3006.cif
_cod_data_source_block           I
_cod_original_cell_volume        20002.9(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015969
_cod_database_fobs_code          2015969