Syntheses, crystal structures and properties of lanthanide complexes featuring infinite molecular rectangle strands constructed from a new macrocyclic metalloligand
Wang, D; Niu, C J; Li, X Z; Zhu, L N; Hao, P P; Inorganica Chimica Acta 391 (2012) 20–27; doi:10.1016/j.ica.2012.05.005

data_1507898
_publ_section_title
;
 Syntheses, crystal structures and properties of lanthanide complexes
 featuring infinite molecular rectangle strands constructed from a new
 macrocyclic metalloligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              20
_journal_page_last               27
_journal_paper_doi               10.1016/j.ica.2012.05.005
_journal_volume                  391
_journal_year                    2012
_chemical_formula_sum            'C64 H82 Cl3 N8 Ni2 O37 Sm'
_chemical_formula_weight         1929.47
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 98.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.587(2)
_cell_length_b                   13.463(3)
_cell_length_c                   24.707(5)
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.868
_cell_measurement_theta_min      1.669
_cell_volume                     3807.3(14)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25048
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0672P)^2^+9.8388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                4902
_reflns_number_total             6715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            R90106Fsm.cif
_cod_data_source_block           r90106f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3807.3(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1507898