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_7003318
_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            'C40 H40 Cl8 Mn4 N6 O20'
_chemical_formula_weight         1428.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                80.32(3)
_cell_angle_beta                 70.54(2)
_cell_angle_gamma                65.73(3)
_cell_formula_units_Z            1
_cell_length_a                   11.169(2)
_cell_length_b                   11.475(2)
_cell_length_c                   12.184(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1341.3(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8723
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0370P)^2^+0.6212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4317
_reflns_number_total             5865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715528j.txt
_cod_data_source_block           ll406-b
_cod_original_cell_volume        1341.2(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7003318