Structure and magnetic behaviour of [{Mn2(3-Et,4-Mepy)6(μ1,1-N3)2(μ1,3-N3)}n][PF6]n and [{Mn2(3-ampy)4(μ1,1-N3)2(μ1,3-N3)(N3)(H2O)· 4H2O}n], two alternating ferro‒antiferromagnetic one-dimensional compounds
Youssef, Morsy Abu; Escuer, Albert; Goher, Mohamed A. S.; Mautner, Franz A.; Vicente, Ramon; Journal of the Chemical Society, Dalton Transactions  (2000) 413–; doi:10.1039/a907835e

data_7009002
_publ_section_title
;
 Structure and magnetic behaviour of
 [{Mn2(3-Et,4-Mepy)6(\m1,1-N3)2(\m1,3-N3)}n][PF6]n and
 [{Mn2(3-ampy)4(\m1,1-N3)2(\m1,3-N3)(N3)(H2O)&#x00B7; 4H2O}n], two
 alternating ferro--antiferromagnetic one-dimensional compounds
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              413
_journal_paper_doi               10.1039/a907835e
_journal_year                    2000
_chemical_formula_sum            'C48 H66 F6 Mn2 N15 P'
_chemical_formula_weight         1108.01
_chemical_name_common            '[Mn2(3-Et,4-Me-pyridine)6(N3)3](PF6)'
_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
_cell_angle_alpha                99.50(3)
_cell_angle_beta                 106.81(3)
_cell_angle_gamma                98.56(3)
_cell_formula_units_Z            1
_cell_length_a                   8.988(3)
_cell_length_b                   10.924(4)
_cell_length_c                   15.272(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      9.1
_cell_volume                     1384.7(9)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.30 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5466
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        17
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (0 2 0; -1 -3 2; -1 -1 3)'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      1.32(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0004(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.231
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0881
_refine_ls_shift/esd_max         0.352
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+5.6443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2356
_refine_ls_wR_factor_obs         0.2222
_reflns_number_observed          4145
_reflns_number_total             4873
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907835e.txt
_cod_data_source_block           mam26d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+5.6443P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+5.6443P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1384.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009002