Crystal structure of poly[aqua-bis(nitrato-κ2 O,O′)-(μ3-1,3-benzimidazol-3-ium-1,3-diacetato-κ4 O,O′:O′′:O′′′)dysprosium(III)], C11H11DyN4O11
Zhang, Qian; Li, Yue; Yu, Qiong-Yan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 619–621; doi:10.1515/ncrs-2016-0379

data_8106621
_publ_section_title
;
 Crystal structure of poly[aqua-bis(nitrato-\k2
 O,O&#x2032;)-(\m3-1,3-benzimidazol-3-ium-1,3-diacetato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)dysprosium(III)],
 C11H11DyN4O11
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1515/ncrs-2016-0379
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C11 H11 Dy N4 O11'
_chemical_formula_sum            'C11 H11 Dy N4 O11'
_chemical_formula_weight         537.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '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                 94.233(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.073(4)
_cell_length_b                   14.704(4)
_cell_length_c                   8.763(3)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.05
_cell_volume                     1551.4(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELX [18]'
_computing_publication_material  'SHELX [18]'
_computing_structure_refinement  'SHELX [18]'
_computing_structure_solution    'SHELX [18]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  0.5914
_exptl_absorpt_correction_T_min  0.4730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.1074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2994
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0379_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1551.3(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106621
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n