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_4345626
_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         'C85 H155 Ho5 N4 O48 P6'
_chemical_formula_sum            'C85 H155 Ho5 N4 O48 P6'
_chemical_formula_weight         3011.59
_space_group_crystal_system      triclinic
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_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                93.585(4)
_cell_angle_beta                 99.456(3)
_cell_angle_gamma                106.490(3)
_cell_formula_units_Z            2
_cell_length_a                   15.264(4)
_cell_length_b                   15.993(4)
_cell_length_c                   26.040(6)
_cell_measurement_reflns_used    12878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.2
_cell_volume                     5972(3)
_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)'
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_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44551
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.559
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_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.627
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20667
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0430
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+16.5379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19659
_reflns_number_total             20667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03014_si_002.cif
_cod_data_source_block           6_SKG586
_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               4345626
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.795
_shelx_res_checksum              13301
_shelx_hkl_checksum              79059