One-dimensional coordination polymers of antiferromagnetically-coupled [Mn4] single-molecule magnets
Lecren, Lollita; Roubeau, Olivier; Li, Yang-Guang; Le Goff, Xavier F.; Miyasaka, Hitoshi; Richard, Florent; Wernsdorfer, Wolfgang; Coulon, Claude; Clérac, Rodolphe; Dalton Transactions  (2008) 755–766; doi:10.1039/b715528j

data_7003315
_publ_section_title
;
 One-dimensional coordination polymers of antiferromagnetically-coupled
 [Mn4] single-molecule magnets
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              755
_journal_page_last               766
_journal_paper_doi               10.1039/b715528j
_journal_year                    2008
_chemical_formula_sum            'C80 H84 Cl4 Mn8 N12 O38'
_chemical_formula_weight         2402.91
_chemical_name_common            catena-(Mn4(hmp)6(OOCCH3)2(ClO4)2)H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.958(2)
_cell_length_b                   12.333(3)
_cell_length_c                   19.546(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2353.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10542
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+5.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2455
_reflns_number_total             3356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715528j.txt
_cod_data_source_block           ac3b
_cod_original_cell_volume        2354.0(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7003315