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_7221538
_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            'C29 H36 Cl4 N5 O3 Pr S6'
_chemical_formula_weight         977.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-21 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8590(4)
_cell_length_b                   10.2274(3)
_cell_length_c                   27.1517(7)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9060
_cell_measurement_theta_min      2.4230
_cell_volume                     3906.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0604P)^2^+5.3427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6540
_reflns_number_total             8482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra09595f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3906.00(19)
_cod_database_code               7221538
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6836
_shelx_hkl_checksum              93930