An unprecedented zero field neodymium(III) single-ion magnet based on a phosphonic diamide
Sandeep K. Gupta; Thayalan Rajeshkumar; Gopalan Rajaraman; Ramaswamy Murugavel; Chem.Commun. 52 (2016) 7168–; doi:

data_7119008
_publ_section_title
;
 An unprecedented zero field neodymium(III) single-ion magnet based on a
 phosphonic diamide
;
_journal_name_full               Chem.Commun.
_journal_page_first              7168
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C20 H60 N4 Nd O7 P2, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 I3 N8 Nd O10 P4'
_chemical_formula_weight         1514.19
_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
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_audit_update_record
;
2016-02-02 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.826(9)
_cell_angle_beta                 108.606(7)
_cell_angle_gamma                114.956(8)
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CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
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CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
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_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_full 0.985
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Rigaku Saturn724+ (2x2 bin mode)
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.180
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_refine_diff_density_max         2.120
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_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
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_refine_ls_shift/su_max          0.002
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+6.5108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12390
_reflns_number_total             12647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03066a2.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

'__computing_molecular_graphics'
tag replaced with '_computing_molecular_graphics' tag.

Automatic conversion script
Id: cif_correct_tags 4372 2015-11-25 23:04:01Z antanas 
;
_cod_original_cell_volume        3544.1(6)
_cod_database_code               7119008
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              66955
_shelx_hkl_checksum              58310