Tetrakis(nitrato-κ^2^<i>O</i>,<i>O</i>')[<i>N</i>,<i>N</i>'-1,4-phenylenebis(pyridine-4-carboxamide)-κ<i>N</i>^1^](4-{[4-(pyridine-4-carboxamido-κ<i>N</i>^1^)phenyl]carbamoyl}pyridin-1-ium)neodymium(III)
Zhang, Yun; Hao, Jiao-Jiao; Zhou, Hu; Acta Crystallographica Section E 68 (2012) m459–; doi:10.1107/S1600536812011397

data_2234126
_publ_section_title
;
 Tetrakis(nitrato-\k^2^<i>O</i>,<i>O</i>')[<i>N</i>,<i>N</i>'-1,4-phenylenebis(pyridine-4-carboxamide)-\k<i>N</i>^1^](4-{[4-(pyridine-4-carboxamido-\k<i>N</i>^1^)phenyl]carbamoyl}pyridin-1-ium)neodymium(III)
;
_journal_coeditor_code           BT5847
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m459
_journal_paper_doi               10.1107/S1600536812011397
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Nd (N O3)4 (C18 H15 N4 O2) (C18 H14 N4 O2)]'
_chemical_formula_moiety         'C36 H29 N12 Nd O16'
_chemical_formula_sum            'C36 H29 N12 Nd O16'
_chemical_formula_weight         1029.95
_chemical_name_systematic
;
Tetrakis(nitrato-\k^2^<i>O</i>,<i>O</i>')[<i>N</i>,<i>N</i>'-1,4-
phenylenebis(pyridine-4-carboxamide)-\k<i>N</i>^1^](4-{[4-(pyridine-4-
carboxamido-\k<i>N</i>^1^)phenyl]carbamoyl}pyridin-1-ium)neodymium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.153(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.856(4)
_cell_length_b                   7.8491(14)
_cell_length_c                   25.338(5)
_cell_measurement_reflns_used    5566
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.50
_cell_volume                     3933.0(13)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14547
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0368P)^2^+4.9413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3510
_reflns_number_total             3853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5847.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234126
_cod_database_fobs_code          2234126