Lanthanide (III) Morpholine 4-Dithiocarbamate Complexes: Pr(III) Derivative Shows First Example of Polymeric Lanthanide(III) Dithiocarbamate
Nayek, Hari Pada; Mahato, Mamata; Jana, Partha P.; Harms, Klaus; RSC Adv.  (2015) –; doi:10.1039/C5RA09595F

data_7221539
_publ_section_title
;
 Lanthanide (III) Morpholine 4-Dithiocarbamate Complexes: Pr(III)
 Derivative Shows First Example of Polymeric Lanthanide(III)
 Dithiocarbamate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09595F
_journal_year                    2015
_chemical_formula_sum            'C28 H34 Cl2 N5 Nd O3 S6'
_chemical_formula_weight         896.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                78.322(7)
_cell_angle_beta                 88.233(6)
_cell_angle_gamma                65.392(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7830(7)
_cell_length_b                   10.9220(8)
_cell_length_c                   17.2820(13)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7729
_cell_measurement_theta_min      3.0568
_cell_volume                     1808.9(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6267
_reflns_number_total             7829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra09595f2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1808.9(2)
_cod_database_code               7221539
_shelxl_version_number           2013-4
_shelx_res_checksum              91018
_shelx_hkl_checksum              80413