Crystal structure of diaqua-bis(μ3-2-methyl-6-oxidopyridinium-4-carboxylato-κ3 O:O′:O′′)neodymium(III) chloride, C14H16ClN2O8Nd
Li, Rong-Fang; Li, Jin; Wang, Ke-Qiang; Huo, Su Zhen; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 403–404; doi:10.1515/ncrs-2015-0024

data_8106887
_publ_section_title
;
 Crystal structure of
 diaqua-bis(\m3-2-methyl-6-oxidopyridinium-4-carboxylato-\k3
 O:O&#x2032;:O&#x2032;&#x2032;)neodymium(III) chloride, C14H16ClN2O8Nd
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              403
_journal_page_last               404
_journal_paper_doi               10.1515/ncrs-2015-0024
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C14 H16 Cl N2 Nd O8'
_chemical_formula_weight         519.98
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3597(15)
_cell_length_b                   10.3597(15)
_cell_length_c                   32.729(10)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.71
_cell_volume                     3512.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            9267
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.4721
_exptl_absorpt_correction_T_min  0.3580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1358
_reflns_number_total             1642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0024_suppl.cif
_cod_data_source_block           aa
_cod_original_cell_volume        3512.6(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8106887
_shelx_res_checksum              74792
_shelx_hkl_checksum              49896