Enhancing the energy barrier by replacing the counterions in two holmium(iii)-pentagonal bipyramidal single-ion magnets.
Li, Lei-Lei; Su, Hong-Dan; Liu, Shuang; Wang, Wen-Zhen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6703–6709; doi:10.1039/d0dt00905a

data_7704188
_publ_section_title
;
 Enhancing the energy barrier by replacing the counterions in two
 holmium(iii)-pentagonal bipyramidal single-ion magnets.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6703
_journal_page_last               6709
_journal_paper_doi               10.1039/d0dt00905a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C12 H46 Ho N6 O7 P2), 2(C6 H18 N3 O P), 6(Cl), 2(H2 O)'
_chemical_formula_sum            'C36 H132 Cl6 Ho2 N18 O18 P6'
_chemical_formula_weight         1833.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.950(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3789(9)
_cell_length_b                   38.503(3)
_cell_length_c                   19.9088(16)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_cell_volume                     8533.5(12)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43086
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         15032
_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0366P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9234
_reflns_number_total             15032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00905a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704187--7704188.cif.'
_cod_original_cell_volume        8533.4(12)
_cod_database_code               7704188
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14A(0.078) H14B(0.078) H11A(0.083) H11B(0.083) H12A(0.094)
 H12B(0.094) H13A(0.085) H13B(0.085) H10A(0.083) H10B(0.083) H4A(0.082)
 H4B(0.082) H5A(0.083) H5B(0.083) H7A(0.09) H7B(0.09) H3A(0.094) H3B(0.094)
 H6A(0.087) H6B(0.087) H16D(0.098) H16E(0.098) H17D(0.103) H17E(0.103)
 H1A(0.157) H1B(0.157) H1C(0.157) H2A(0.137) H2B(0.137) H2C(0.137) H3C(0.129)
 H3D(0.129) H3E(0.129) H7AA(0.145) H7AB(0.145) H7AC(0.145) H5C(0.135)
 H5D(0.135) H5E(0.135) H6C(0.161) H6D(0.161) H6E(0.161) H7C(0.148) H7D(0.148)
 H7E(0.148) H8A(0.162) H8B(0.162) H8C(0.162) H9A(0.131) H9B(0.131) H9C(0.131)
 H11C(0.161) H11D(0.161) H11E(0.161) H14C(0.166) H14D(0.166) H14E(0.166)
 H16A(0.171) H16B(0.171) H16C(0.171) H17A(0.175) H17B(0.175) H17C(0.175)
 H19A(0.197) H19B(0.197) H19C(0.197) H20A(0.207) H20B(0.207) H20C(0.207)
 H13C(0.208) H13D(0.208) H13E(0.208) H3AA(0.142) H3AB(0.142) H3AC(0.142)
 H2AA(0.162) H2AB(0.162) H2AC(0.162) H5AA(0.179) H5AB(0.179) H5AC(0.179)
 H6AA(0.18) H6AB(0.18) H6AC(0.18) H1AD(0.178) H1AE(0.178) H1AF(0.178)
 H0AA(0.236) H0AB(0.236) H0AC(0.236) H12C(0.231) H12D(0.231) H12E(0.231)
 H4AA(0.214) H4AB(0.214) H4AC(0.214) H10C(0.181) H10D(0.181) H10E(0.181)
 H15A(0.155) H15B(0.155) H15C(0.155) H0A(0.146) H0B(0.146) H0C(0.146)
 H4C(0.166) H4D(0.166) H4E(0.166) H18A(0.246) H18B(0.246) H18C(0.246)
 H23A(0.209) H23B(0.209) H23C(0.209) H25A(0.179) H25B(0.179) H25C(0.179)
 H27A(0.172) H27B(0.172) H27C(0.172) H28A(0.174) H28B(0.174) H28C(0.174)
 H29A(0.194) H29B(0.194) H29C(0.194) H29D(0.153) H29E(0.153) H29F(0.153)
 H25D(0.176) H25E(0.176) H25F(0.176) H28D(0.17) H28E(0.17) H28F(0.17)
 H1AA(0.15) H1AB(0.15) H1AC(0.15) H9AA(0.117) H9AB(0.117) H9AC(0.117)
 H8AA(0.142) H8AB(0.142) H8AC(0.142) H1BA(0.116) H1BB(0.116) H1BC(0.116)
 H2BA(0.167) H2BB(0.167) H2BC(0.167) H1CA(0.137) H1CB(0.137) H1CC(0.137)
 H23D(0.167) H23E(0.167) H23F(0.167) H27D(0.176) H27E(0.176) H27F(0.176)
 H1DA(0.146) H1DB(0.146) H1DC(0.146)
 Fixed X: H14A(0.8741) H14B(0.953) H11A(1.0531) H11B(0.9493) H12A(1.1394)
 H12B(1.178) H13A(1.1223) H13B(1.052) H10A(0.838) H10B(0.8173) H4A(0.3416)
 H4B(0.3938) H5A(0.5417) H5B(0.6253) H7A(0.4796) H7B(0.5891) H3A(0.3443)
 H3B(0.3597) H6A(0.6773) H6B(0.6564) H16D(0.5086) H16E(0.4629) H17D(1.035)
 H17E(0.9541) H1A(0.8094) H1B(0.9392) H1C(0.8355) H2A(0.8275) H2B(0.743)
 H2C(0.7678) H3C(0.7573) H3D(0.7684) H3E(0.6872) H7AA(1.1983) H7AB(1.0865)
 H7AC(1.2086) H5C(0.6843) H5D(0.7652) H5E(0.7538) H6C(0.965) H6D(1.0834)
 H6E(0.9729) H7C(0.6498) H7D(0.7716) H7E(0.7697) H8A(0.7156) H8B(0.8078)
 H8C(0.6711) H9A(0.7547) H9B(0.7311) H9C(0.821) H11C(0.5709) H11D(0.4413)
 H11E(0.5361) H14C(1.3489) H14D(1.4087) H14E(1.398) H16A(0.5517) H16B(0.4363)
 H16C(0.5513) H17A(1.0389) H17B(0.9884) H17C(0.9676) H19A(0.974) H19B(0.9741)
 H19C(1.0357) H20A(1.2973) H20B(1.4091) H20C(1.283) H13C(0.9747) H13D(1.0701)
 H13E(0.939) H3AA(1.2181) H3AB(1.1712) H3AC(1.0979) H2AA(0.4511) H2AB(0.5006)
 H2AC(0.5116) H5AA(1.0188) H5AB(0.9594) H5AC(1.0653) H6AA(0.4723) H6AB(0.5174)
 H6AC(0.5344) H1AD(0.722) H1AE(0.6278) H1AF(0.585) H0AA(0.9174) H0AB(0.9964)
 H0AC(0.904) H12C(0.5524) H12D(0.528) H12E(0.481) H4AA(1.339) H4AB(1.447)
 H4AC(1.3427) H10C(0.3205) H10D(0.3244) H10E(0.2006) H15A(0.7014) H15B(0.6132)
 H15C(0.5846) H0A(0.5252) H0B(0.5195) H0C(0.4655) H4C(0.2298) H4D(0.1061)
 H4E(0.1128) H18A(0.1748) H18B(0.2996) H18C(0.2879) H23A(0.0247) H23B(0.0104)
 H23C(0.0797) H25A(0.7384) H25B(0.853) H25C(0.7613) H27A(0.2252) H27B(0.2962)
 H27C(0.3495) H28A(0.5581) H28B(0.51) H28C(0.5303) H29A(0.9298) H29B(0.9826)
 H29C(1.0451) H29D(1.0169) H29E(1.0019) H29F(1.037) H25D(1.0213) H25E(0.9587)
 H25F(0.8904) H28D(0.6903) H28E(0.5789) H28F(0.6917) H1AA(0.7436) H1AB(0.6092)
 H1AC(0.7127) H9AA(0.7057) H9AB(0.8461) H9AC(0.7792) H8AA(0.8238) H8AB(0.7389)
 H8AC(0.6886) H1BA(0.6505) H1BB(0.7474) H1BC(0.7856) H2BA(0.7017) H2BB(0.6738)
 H2BC(0.5922) H1CA(0.2124) H1CB(0.163) H1CC(0.3014) H23D(0.1144) H23E(0.1218)
 H23F(0.0387) H27D(0.2083) H27E(0.2537) H27F(0.3227) H1DA(0.5229) H1DB(0.5089)
 H1DC(0.4781)
 Fixed Y: H14A(0.4292) H14B(0.4075) H11A(0.5431) H11B(0.543) H12A(0.5102)
 H12B(0.4761) H13A(0.4254) H13B(0.4056) H10A(0.5145) H10B(0.4811) H4A(0.3341)
 H4B(0.3539) H5A(0.3542) H5B(0.3329) H7A(0.2218) H7B(0.2223) H3A(0.2845)
 H3B(0.2494) H6A(0.2826) H6B(0.2492) H16D(0.4134) H16E(0.4081) H17D(0.3586)
 H17E(0.3481) H1A(0.3221) H1B(0.3306) H1C(0.3577) H2A(0.6084) H2B(0.6257)
 H2C(0.6445) H3C(0.1212) H3D(0.1425) H3E(0.1562) H7AA(0.4594) H7AB(0.4841)
 H7AC(0.4973) H5C(0.1678) H5D(0.1619) H5E(0.1327) H6C(0.2162) H6D(0.2284)
 H6E(0.2536) H7C(0.2248) H7D(0.2204) H7E(0.2381) H8A(0.2913) H8B(0.2608)
 H8C(0.2527) H9A(0.6261) H9B(0.5966) H9C(0.5904) H11C(0.5261) H11D(0.5269)
 H11E(0.5002) H14C(0.5377) H14D(0.5359) H14E(0.5022) H16A(0.5176) H16B(0.54)
 H16C(0.5572) H17A(0.1568) H17B(0.1403) H17C(0.1218) H19A(0.1325) H19B(0.1541)
 H19C(0.1691) H20A(0.4243) H20B(0.4169) H20C(0.4018) H13C(0.2617) H13D(0.234)
 H13E(0.2323) H3AA(0.5575) H3AB(0.562) H3AC(0.5396) H2AA(0.3277) H2AB(0.336)
 H2AC(0.2983) H5AA(0.4297) H5AB(0.4438) H5AC(0.417) H6AA(0.5931) H6AB(0.5942)
 H6AC(0.6267) H1AD(0.3727) H1AE(0.3807) H1AF(0.3749) H0AA(0.3479) H0AB(0.3188)
 H0AC(0.3092) H12C(0.6466) H12D(0.6279) H12E(0.6115) H4AA(0.435) H4AB(0.453)
 H4AC(0.4756) H10C(0.2247) H10D(0.2028) H10E(0.2142) H15A(0.4377) H15B(0.4079)
 H15C(0.4464) H0A(0.2885) H0B(0.3181) H0C(0.2814) H4C(0.3323) H4D(0.3146)
 H4E(0.3455) H18A(0.2475) H18B(0.2297) H18C(0.2702) H23A(0.305) H23B(0.2823)
 H23C(0.2676) H25A(0.3898) H25B(0.3769) H25C(0.4016) H27A(0.3415) H27B(0.3333)
 H27C(0.3593) H28A(0.473) H28B(0.4493) H28C(0.4337) H29A(0.4734) H29B(0.4373)
 H29C(0.459) H29D(0.4525) H29E(0.4262) H29F(0.4127) H25D(0.4032) H25E(0.3873)
 H25F(0.3884) H28D(0.4067) H28E(0.4019) H28F(0.3778) H1AA(0.3946) H1AB(0.4013)
 H1AC(0.4201) H9AA(0.5358) H9AB(0.5391) H9AC(0.5222) H8AA(0.4722) H8AB(0.5047)
 H8AC(0.4682) H1BA(0.5221) H1BB(0.5374) H1BC(0.5234) H2BA(0.4652) H2BB(0.5051)
 H2BC(0.4792) H1CA(0.3414) H1CB(0.3664) H1CC(0.3595) H23D(0.2989) H23E(0.3394)
 H23F(0.3223) H27D(0.3501) H27E(0.3504) H27F(0.3716) H1DA(0.3048) H1DB(0.3439)
 H1DC(0.3146)
 Fixed Z: H14A(0.82) H14B(0.7949) H11A(0.7383) H11B(0.7637) H12A(0.6742)
 H12B(0.6707) H13A(0.683) H13B(0.7158) H10A(0.8006) H10B(0.8237) H4A(0.8099)
 H4B(0.7651) H5A(0.7133) H5B(0.69) H7A(0.8079) H7B(0.7911) H3A(0.856)
 H3B(0.8379) H6A(0.688) H6B(0.7066) H16D(0.7878) H16E(0.7208) H17D(0.7978)
 H17E(0.7425) H1A(0.8364) H1B(0.8773) H1C(0.8746) H2A(0.8581) H2B(0.9014)
 H2C(0.8358) H3C(0.6851) H3D(0.6196) H3E(0.6686) H7AA(1.0741) H7AB(1.0627)
 H7AC(1.0474) H5C(0.8408) H5D(0.9137) H5E(0.858) H6C(0.6772) H6D(0.7268)
 H6E(0.7093) H7C(0.9405) H7D(0.9936) H7E(0.9225) H8A(1.0783) H8B(1.0812)
 H8C(1.0759) H9A(0.6591) H9B(0.6036) H9C(0.6737) H11C(0.6732) H11D(0.6887)
 H11E(0.7267) H14C(1.0128) H14D(0.9487) H14E(0.9913) H16A(0.8408) H16B(0.8146)
 H16C(0.8591) H17A(0.7379) H17B(0.6657) H17C(0.7323) H19A(0.8568) H19B(0.9236)
 H19C(0.8663) H20A(0.9991) H20B(0.9667) H20C(0.9324) H13C(0.8202) H13D(0.8537)
 H13E(0.8667) H3AA(0.8715) H3AB(0.9396) H3AC(0.8795) H2AA(0.9561) H2AB(1.0339)
 H2AC(1.0059) H5AA(0.9157) H5AB(0.9747) H5AC(0.9914) H6AA(0.6685) H6AB(0.5993)
 H6AC(0.6479) H1AD(0.9625) H1AE(1.0078) H1AF(0.9286) H0AA(1.0121) H0AB(0.9886)
 H0AC(1.0341) H12C(0.7882) H12D(0.854) H12E(0.7813) H4AA(0.8301) H4AB(0.8796)
 H4AC(0.8375) H10C(0.6481) H10D(0.5821) H10E(0.5979) H15A(0.6766) H15B(0.6452)
 H15C(0.6222) H0A(0.5704) H0B(0.5157) H0C(0.4934) H4C(0.6854) H4D(0.6863)
 H4E(0.6359) H18A(0.4708) H18B(0.4736) H18C(0.4675) H23A(0.5362) H23B(0.5994)
 H23C(0.5453) H25A(0.529) H25B(0.5041) H25C(0.4575) H27A(0.5104) H27B(0.4527)
 H27C(0.5118) H28A(0.5364) H28B(0.5888) H28C(0.5193) H29A(0.4666) H29B(0.4518)
 H29C(0.5158) H29D(0.5493) H29E(0.4879) H29F(0.5637) H25D(0.5836) H25E(0.5128)
 H25F(0.5735) H28D(0.4849) H28E(0.519) H28F(0.5407) H1AA(0.6281) H1AB(0.6319)
 H1AC(0.6833) H9AA(0.5344) H9AB(0.5517) H9AC(0.6049) H8AA(0.4373) H8AB(0.4266)
 H8AC(0.4419) H1BA(0.5556) H1BB(0.5182) H1BC(0.5936) H2BA(0.4344) H2BB(0.4323)
 H2BC(0.4628) H1CA(0.6845) H1CB(0.623) H1CC(0.6451) H23D(0.5102) H23E(0.5053)
 H23F(0.5498) H27D(0.5532) H27E(0.484) H27F(0.5472) H1DA(0.5781) H1DB(0.5562)
 H1DC(0.5007)
;
_shelx_res_checksum              22389
_olex2_submission_special_instructions 'No special instructions were received'