Crystal structures of bis(1,10-phenanthrolin-1-ium) aquapentakis(nitrato-κ2 O,O′)neodym(III) monohydrate, C24H22N9NdO17
Bi-Song, Zhang; Ling-Xia, Hu; Chang-Sheng, Wu; Zhen-Xiang, Liu; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 721–723; doi:10.1515/ncrs-2015-0245

data_8106987
_publ_section_title
;
 Crystal structures of bis(1,10-phenanthrolin-1-ium)
 aquapentakis(nitrato-\k2 O,O&#x2032;)neodym(III) monohydrate,
 C24H22N9NdO17
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              721
_journal_page_last               723
_journal_paper_doi               10.1515/ncrs-2015-0245
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'H2 N5 Nd O16, 2(C12 H9 N2), H2 O'
_chemical_formula_sum            'C24 H22 N9 Nd O17'
_chemical_formula_weight         852.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.51(3)
_cell_angle_beta                 91.76(3)
_cell_angle_gamma                97.34(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6445(15)
_cell_length_b                   7.9378(16)
_cell_length_c                   25.741(5)
_cell_measurement_reflns_used    13607
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.07
_cell_volume                     1543.1(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0332P)^2^+0.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                5027
_reflns_number_total             5405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0245_suppl.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_hbond_publ_flag' value 'YES' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (4 times).

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     ' -P 1  '
_cod_original_sg_symbol_H-M      ' p-1'
_cod_database_code               8106987