Crystal structure of hexaaqua-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl) propionato-κ3O,O′:O′)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-κO)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-κ2O,O′)dineodymium(III) octahydrate, C60H76N18O32Nd2
Zhang, Fang; Huang, Fang; Zhang, Zhaoqun; Lu, Yanhua; Chen, Qifan; Liu, Fei; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1135–1137; doi:10.1515/ncrs-2016-0091

data_8107123
_publ_section_title
;
 Crystal structure of
 hexaaqua-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)
 propionato-\k3O,O&#x2032;:O&#x2032;)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-\kO)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-\k2O,O&#x2032;)dineodymium(III)
 octahydrate, C60H76N18O32Nd2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1135
_journal_page_last               1137
_journal_paper_doi               10.1515/ncrs-2016-0091
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;
 'C60 H60 N18 Nd2 O24, 8(H2 O)'
;
_chemical_formula_sum            'C60 H76 N18 Nd2 O32'
_chemical_formula_weight         1849.87
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.609(5)
_cell_length_b                   31.215(5)
_cell_length_c                   12.407(4)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4799
_cell_measurement_theta_min      3.1846
_cell_volume                     3676(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1876.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0222P)^2^+5.1068P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5973
_reflns_number_total             6487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0091_suppl.cif
_cod_data_source_block           exp_266_109
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107123