Anion-directed supramolecular chemistry modulating the magnetic properties of nanoscopic Mn coordination clusters: from polynuclear high-spin complexes to SMMs.
Zhang, Lei; Chimamkpam, Theresa; Onet, Camelia I.; Zhu, Nianyong; Clérac, Rodolphe; Schmitt, Wolfgang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17705–17713; doi:10.1039/c6dt02642g

data_7040869
_publ_section_title
;
 Anion-directed supramolecular chemistry modulating the magnetic
 properties of nanoscopic Mn coordination clusters: from polynuclear
 high-spin complexes to SMMs.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17705
_journal_page_last               17713
_journal_paper_doi               10.1039/c6dt02642g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C132 H238 Cl7 Mn21 N18 O67 P18'
_chemical_formula_weight         5106.85
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.11(3)
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                108.02(3)
_cell_formula_units_Z            2
_cell_length_a                   15.503(3)
_cell_length_b                   23.446(5)
_cell_length_c                   33.878(7)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.27
_cell_volume                     11625(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            129226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         0.605
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5211
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2218
_refine_ls_number_reflns         42527
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30024
_reflns_number_total             42527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02642g2.cif
_cod_data_source_block           III
_cod_depositor_comments
;
Adding full bibliography for 7040867--7040870.cif.

2018-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C264 H476 Cl14 Mn42 N36 O134 P36'
_cod_original_formula_weight         10213.70
_cod_original_formula_units_Z            1
_cod_database_code               7040869
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              80094