Temperature controlled formation of polar copper phosphonates showing large dielectric anisotropy and a dehydration-induced switch from ferromagnetic to antiferromagnetic interactions.
Wang, Peng-Fei; Bao, Song-Song; Huang, Xin-Da; Akutagawa, T.; Zheng, Li-Min; Chemical communications (Cambridge, England) 54 (2018) 6276–6279; doi:10.1039/c8cc02819b

data_7121713
_publ_section_title
;
 Temperature controlled formation of polar copper phosphonates showing
 large dielectric anisotropy and a dehydration-induced switch from
 ferromagnetic to antiferromagnetic interactions.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6276
_journal_page_last               6279
_journal_paper_doi               10.1039/c8cc02819b
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C14 H18 Cu3 O15 P2'
_chemical_formula_sum            'C14 H18 Cu3 O15 P2'
_chemical_formula_weight         678.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    296(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.745
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(14)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0256
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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^)+(0.0165P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3838
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_cod_data_source_file            c8cc02819b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121713--7121714.cif.'
_cod_original_cell_volume        1040.2(5)
_cod_database_code               7121713
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.880
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_shelx_res_checksum              2869
_shelx_hkl_checksum              78327