Slow magnetic relaxation in a homo dinuclear Dy(iii) complex in a pentagonal bipyramidal geometry.
Acharya, Joydev; Ahmed, Naushad; Flores Gonzalez, Jessica; Kumar, Pawan; Cador, Olivier; Singh, Saurabh Kumar; Pointillart, Fabrice; Chandrasekhar, Vadapalli; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13110–13122; doi:10.1039/d0dt02881a

data_7705401
_publ_section_title
;
 Slow magnetic relaxation in a homo dinuclear Dy(iii) complex in a
 pentagonal bipyramidal geometry.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13110
_journal_page_last               13122
_journal_paper_doi               10.1039/d0dt02881a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H18 Cl4 Dy2 N6 O8, 2(C4 H10 O)'
_chemical_formula_sum            'C28 H38 Cl4 Dy2 N6 O10'
_chemical_formula_weight         1085.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9522(7)
_cell_length_b                   11.4148(7)
_cell_length_c                   23.0815(12)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.25
_cell_volume                     3911.9(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.251
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8278.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0644P)^2^+35.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             4882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02881a2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7705401--7705402.cif.'
_cod_database_code               7705401
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00K) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C00O) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C00M) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00N(H00K,H00L), C00O(H00M,H00N)
3.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00B(H00B), C00C(H00C), C00G(H00G), C00H(H00H)
3.c Idealised Me refined as rotating group:
 C00L(H00A,H00D,H00E), C00M(H00F,H00I,H00J), C3(H3A,H3B,H3C)
3.d Idealised tetrahedral OH refined as rotating group:
 O009(H009)
;
_shelx_res_checksum              44613
_olex2_submission_special_instructions 'No special instructions were received'