Pentanuclear Lanthanide Mono-organophosphates: Synthesis, Structure, and Magnetism.
Gupta, Sandeep K.; Langley, Stuart K.; Sharma, Kamna; Murray, Keith S.; Murugavel, Ramaswamy; Inorganic chemistry 56 (2017) 3946–3960; doi:10.1021/acs.inorgchem.6b03014

data_4345625
_publ_section_title
;
 Pentanuclear Lanthanide Mono-organophosphates: Synthesis, Structure, and
 Magnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3946
_journal_page_last               3960
_journal_paper_doi               10.1021/acs.inorgchem.6b03014
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'C77 H126 Dy5 N3 O41 P6, 0.5(C6 H18 N2), C H O, 4(C H4 O), H2 O, O'
_chemical_formula_sum            'C85 H154 Dy5 N4 O48 P6'
_chemical_formula_weight         2998.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.125(2)
_cell_angle_beta                 99.124(3)
_cell_angle_gamma                106.545(2)
_cell_formula_units_Z            2
_cell_length_a                   15.213(2)
_cell_length_b                   15.987(2)
_cell_length_c                   26.093(4)
_cell_measurement_reflns_used    12723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.6
_cell_volume                     5960.2(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44056
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.815
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         20642
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+14.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19960
_reflns_number_total             20642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03014_si_002.cif
_cod_data_source_block           5_SKG422
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345625
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.677
_shelx_res_checksum              21881
_shelx_hkl_checksum              92539