Different coordination geometries of lighter lanthanates driven by the symmetry of guanidines as charge compensators
Packiaraj, S.; Kanchana, P.; Pushpaveni, A.; Puschmann, H.; Govindarajan, S.; New Journal of Chemistry 43 (2019) 979–; doi:10.1039/C8NJ03600D

data_7058007
_publ_section_title
;
 Different coordination geometries of lighter lanthanates driven by the
 symmetry of guanidines as charge compensators
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/C8NJ03600D
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H12 Nd1 O12 S3, 3(C H6 N3)'
_chemical_formula_sum            'C15 H30 N9 Nd O12 S3'
_chemical_formula_weight         768.90
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-30
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2012-07-11 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.84404(19)
_cell_length_b                   10.84404(19)
_cell_length_c                   15.4345(4)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4842
_cell_measurement_theta_min      2.5336
_cell_volume                     1571.83(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
1 omega -87.00 28.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.3429 9.0000 164.0000 115

2 omega 15.00 53.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 26.9679 -77.0000 -150.0000 38

3 omega -96.00 -25.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.3429 -77.0000 120.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0280316000
_diffrn_orient_matrix_UB_12      0.0018263000
_diffrn_orient_matrix_UB_13      -0.0418143000
_diffrn_orient_matrix_UB_21      -0.0636198000
_diffrn_orient_matrix_UB_22      -0.0092700000
_diffrn_orient_matrix_UB_23      -0.0190475000
_diffrn_orient_matrix_UB_31      0.0294854000
_diffrn_orient_matrix_UB_32      0.0749173000
_diffrn_orient_matrix_UB_33      -0.0013102000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13433
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.3416
_exptl_crystal_size_mid          0.2208
_exptl_crystal_size_min          0.1462
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.8655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1218
_reflns_number_total             1401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj03600d2.cif
_cod_data_source_block           ntg2
_cod_depositor_comments
'Adding full bibliography for 7058007--7058009.cif.'
_cod_database_code               7058007
_chemical_oxdiff_formula         'C15 H3 N9 Nd O12 S3'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44