Crystal structure of a poly[bis(3,4,5,6-tetrachlorophthalato)neodym(III)potassium(I)] — 4,4′-bipyridine — water (1/1/5.5)
Zhang, Fan; Qu, Ya-Jie; Wu, Wen-Hua; Deng, Yu-Heng; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 57–59; doi:10.1515/ncrs-2014-9125

data_8106784
_publ_section_title
;
 Crystal structure of a
 poly[bis(3,4,5,6-tetrachlorophthalato)neodym(III)potassium(I)] ---
 4,4&#x2032;-bipyridine --- water (1/1/5.5)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              57
_journal_page_last               59
_journal_paper_doi               10.1515/ncrs-2014-9125
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C16 H11 Cl8 K Nd O13.5, C10 H8 N2'
_chemical_formula_sum            'C26 H19 Cl8 K N2 Nd O13.5'
_chemical_formula_weight         1043.38
_chemical_name_systematic
;
catena-(\m~3~-3,4,5,6-tetrachlorophthalato)-
(\m~2~-3,4,5,6-tetrachlorophthalato)-di-(\m~2~-aqua)-
tetraaqua-potassium--neodymium(iii) 4,4'-bipyridine solvate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-15
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.53(3)
_cell_angle_beta                 103.28(3)
_cell_angle_gamma                97.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6114(17)
_cell_length_b                   12.665(3)
_cell_length_c                   16.997(3)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.25
_cell_volume                     1766.7(7)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> '
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL-97<i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97<i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6180
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.5743
_exptl_absorpt_correction_T_min  0.3103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0664P)^2^+1.1337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                5990
_reflns_number_total             6180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2014-9125_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' 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.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1766.6(6)
_cod_database_code               8106784