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_7009003
_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            'C20 H34 Mn2 N20 O5'
_chemical_formula_weight         744.56
_chemical_name_common            '[Mn2(3-aminopyridine)4(N3)4(H2O)](H2O)4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.881(6)
_cell_length_b                   12.913(3)
_cell_length_c                   15.741(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      7.2
_cell_volume                     3287.6(18)
_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      293(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.25 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3293
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (1 1 -3; -1 -3 2; 0 -4 0)'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      1.49(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.454
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+4.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0875
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          2255
_reflns_number_total             2670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907835e.txt
_cod_data_source_block           alex1d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0281P)^2^+4.3217P] 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^)+(0.0281P)^2^+4.3217P] 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        3287.6(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009003