The O-P-O bridged Mn2(salen)2 chains showing coexistence of single chain magnet and metamagnet behaviour.
Wang, Ting-Ting; Ren, Min; Bao, Song-Song; Cai, Zhong-Sheng; Liu, Bin; Zheng, Ze-Hua; Xu, Zhong-Li; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4271–4279; doi:10.1039/c4dt03888f

data_7033599
_publ_section_title
;
 The O-P-O bridged Mn2(salen)2 chains showing coexistence of single chain
 magnet and metamagnet behaviour.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4271
_journal_page_last               4279
_journal_paper_doi               10.1039/c4dt03888f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C38 H34 Mn2 N4 O7 P, Cl O4'
_chemical_formula_sum            'C38 H34 Cl Mn2 N4 O11 P'
_chemical_formula_weight         898.99
_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
_audit_update_record
;
2013-04-29 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.066(2)
_cell_angle_beta                 109.949(3)
_cell_angle_gamma                100.997(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3834(14)
_cell_length_b                   13.5318(18)
_cell_length_c                   14.655(2)
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.16
_cell_volume                     1843.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9232
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                4888
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03888f2.cif
_cod_data_source_block           110720bm
_cod_depositor_comments
;
Adding full bibliography for 7033598--7033600.cif.

2018-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1843.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_moiety     'C76 H68 Mn4 N8 O14 P2, 2(Cl O4)'
_cod_original_formula_sum        'C76 H68 Cl2 Mn4 N8 O22 P2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1797.98
_cod_database_code               7033599