Propeller-like heterotrinuclear CuII-LnIII-CuII compounds - Physicochemical properties
Beata Cristovao; Barbara Miroslaw; Inorganica Chimica Acta 401 (2013) 50–57; doi:

data_1517008
_publ_section_title
;
 Propeller-like heterotrinuclear CuII-LnIII-CuII compounds -
 Physicochemical properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              50
_journal_page_last               57
_journal_volume                  401
_journal_year                    2013
_chemical_formula_moiety         'C38 H40 Br4 Cu2 N5 Sm O13, 2(N O3), 3(H2 O)'
_chemical_formula_sum            'C38 H46 Br4 Cu2 N7 O22 Sm'
_chemical_formula_weight         1549.89
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.06(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.923(1)
_cell_length_b                   14.041(1)
_cell_length_c                   21.722(1)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      30.1648
_cell_measurement_theta_min      2.9467
_cell_volume                     5148.5(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8.4221
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9979
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+1.2398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3846
_reflns_number_total             4646
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-401-50-57-1.cif
_cod_data_source_block           1Sm_
_cod_original_cell_volume        5148.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38 H46 Br4 Cu2 Sm N7 O22'
_cod_database_code               1517008