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_7221540
_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 Eu N5 O3 S6'
_chemical_formula_weight         903.82
_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-2014/7
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                78.016(2)
_cell_angle_beta                 88.254(2)
_cell_angle_gamma                65.530(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6899(5)
_cell_length_b                   10.7180(5)
_cell_length_c                   16.9914(8)
_cell_measurement_reflns_used    28817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.225
_cell_volume                     1729.92(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0265
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.308
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.0238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5944
_reflns_number_total             6276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra09595f2.cif
_cod_data_source_block           3
_cod_database_code               7221540
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.815
_shelx_res_checksum              55537
_shelx_hkl_checksum              39909