Crystal structure of poly-[triaqua-(μ3-3,4,5,6-tetrafluoro-1,2-phthalato-κ4 O:O′:O′′,O′′′) (2,3,4,5-tetrafluoro-benzoato-κ2 O,O′) praseodymium(III)], C15H7F8O9Pr
Feng, Xun; Li, Rong Fang; Wang, Yang; Tian, Pan Hao; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1139–1141; doi:10.1515/ncrs-2016-0092

data_8107124
_publ_section_title
;
 Crystal structure of
 poly-[triaqua-(\m3-3,4,5,6-tetrafluoro-1,2-phthalato-\k4
 O:O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)
 (2,3,4,5-tetrafluoro-benzoato-\k2 O,O&#x2032;) praseodymium(III)],
 C15H7F8O9Pr
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1515/ncrs-2016-0092
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C15 H7 F8 O9 Pr'
_chemical_formula_weight         624.120
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 93.292(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.2167(3)
_cell_length_b                   9.7769(5)
_cell_length_c                   29.6562(15)
_cell_measurement_reflns_used    6432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.50
_cell_volume                     1799.53(16)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8978
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.6438
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.494
_exptl_transmission_factor_min   0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+11.3094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2993
_reflns_number_total             3170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0092_suppl.cif
_cod_data_source_block           pr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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        1799.5(2)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               8107124