Syntheses, structures and photocatalytic properties of five new praseodymium-antimony oxochlorides: from discrete clusters to 3D inorganic-organic hybrid racemic compounds.
Zou, Guo-Dong; Wang, Ze-Ping; Song, Ying; Hu, Bing; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10064–10073; doi:10.1039/c4dt00771a

data_7030866
_publ_section_title
;
 Syntheses, structures and photocatalytic properties of five new
 praseodymium-antimony oxochlorides: from discrete clusters to 3D
 inorganic-organic hybrid racemic compounds.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10064
_journal_page_last               10073
_journal_paper_doi               10.1039/c4dt00771a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2(C6 H8 N), 4(C36 H24 Fe N6 2+), C42 H23 Cl27 O53 Pr8 Sb24, 42(H2 O)'
_chemical_formula_sum            'C198 H219 Cl27 Fe4 N26 O95 Pr8 Sb24'
_chemical_formula_weight         9712.81
_chemical_name_systematic
;
 ?
;
_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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9710(3)
_cell_length_b                   22.2647(3)
_cell_length_c                   59.8560(10)
_cell_measurement_reflns_used    36258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1740
_cell_measurement_theta_min      2.7290
_cell_volume                     26513.7(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            102603
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.022
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_description       strip
_exptl_crystal_F_000             18432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.218
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3575
_refine_ls_number_reflns         47892
_refine_ls_number_restraints     5032
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+806.5845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39062
_reflns_number_total             47892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00771a2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7030865--7030869.cif.'
_cod_database_code               7030866
_shelxl_version_number           2014-3
_shelx_res_checksum              56180