Tetrakis(μ-5-bromonicotinato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(5-bromonicotinato-κ^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate
Huang, Jing; Zhang, Jin; Chen, Hong-Ji; Acta Crystallographica Section E 67 (2011) m974–; doi:10.1107/S1600536811023798

data_2230712
_publ_section_title
;
 Tetrakis(\m-5-bromonicotinato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^4^<i>O</i>:<i>O</i>'-bis[diaqua(5-bromonicotinato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)]
 dihydrate
;
_journal_coeditor_code           HY2440
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m974
_journal_paper_doi               10.1107/S1600536811023798
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C6 H3 Br N O2)6 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C36 H26 Br6 N6 Nd2 O16, 2(H2 O)'
_chemical_formula_sum            'C36 H30 Br6 N6 Nd2 O18'
_chemical_formula_weight         1602.60
_chemical_name_systematic
;
Tetrakis(\m-5-bromonicotinato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';
\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^4^<i>O</i>:<i>O</i>'-bis[diaqua(5-
bromonicotinato-\k^2^<i>O</i>,<i>O</i>')neodymium(III)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5278(13)
_cell_length_b                   16.6616(18)
_cell_length_c                   12.2711(13)
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.45
_cell_volume                     2301.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11552
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    7.521
_exptl_absorpt_correction_T_max  0.067
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                4295
_reflns_number_total             4999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2440.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230712
_cod_database_fobs_code          2230712