Discrete {Gd(III)4M} (M = Gd(III) or Co(II)) pentanuclear complexes: a new class of metal-organophosphate molecular coolers.
Gupta, Sandeep K.; Dar, Aijaz A.; Rajeshkumar, Thayalan; Kuppuswamy, Subramaniam; Langley, Stuart K.; Murray, Keith S.; Rajaraman, Gopalan; Murugavel, Ramaswamy; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5961–5965; doi:10.1039/c4dt03655g

data_7034717
_publ_section_title
;
 Discrete {Gd(III)4M} (M = Gd(III) or Co(II)) pentanuclear complexes: a
 new class of metal-organophosphate molecular coolers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5961
_journal_page_last               5965
_journal_paper_doi               10.1039/c4dt03655g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C86 H148 Co Gd4 O34 P6 S6'
_chemical_formula_weight         2792.24
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.128(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.558(4)
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_cell_length_c                   16.038(5)
_cell_measurement_reflns_used    20568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
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_cell_volume                     11878(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
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;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724+'
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_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81078
_diffrn_reflns_point_group_measured_fraction_full 0.976
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_exptl_absorpt_correction_T_max  0.923
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         2.198
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         20996
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1448
_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^)+(0.0001P)^2^+458.3488P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17814
_reflns_number_total             20996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03655g2.cif
_cod_data_source_block           AJZ611
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7034717
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.625
_shelxl_version_number           2012-9
_shelx_res_checksum              55724