#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:38:26 +0100 (vie 25 de mar de 2016) $
#$Revision: 179981 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027510
loop_
_publ_author_name
'Batten, Stuart R.'
'Jensen, Paul'
'Kepert, Cameron J.'
'Kurmoo, Mohamedally'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Price, David J.'
_publ_contact_author
;
    Prof. K.S. Murray
    Department of Chemistry
    Monash University
    Clayton, Vic. 3168
    AUSTRALIA
;
_publ_section_title
;
 Syntheses, structures and magnetism of α-Mn(dca)2,
 [Mn(dca)2(H2O)2]·H2O, [Mn(dca)2(C2H5OH)2]·(CH3)2CO,
 [Fe(dca)2(CH3OH)2] and [Mn(dca)2(L)2], where L = pyridine,
 CH3OH or DMF and dca− = dicyanamide,
 N(CN)2− †
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2987
_journal_paper_doi               10.1039/a903487k
_journal_year                    1999
_chemical_formula_sum            'C10 H14 Mn N8 O2'
_chemical_formula_weight         333.23
_chemical_name_systematic
;
 manganese bis(dicyanamide) bis(N,N'-dimethylforamide)
;
_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                103.021(3)
_cell_angle_beta                 106.485(4)
_cell_angle_gamma                99.390(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4242(3)
_cell_length_b                   7.4907(4)
_cell_length_c                   8.4034(4)
_cell_measurement_temperature    123(2)
_cell_volume                     366.46(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_method       'ω scans'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3174
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             171
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                1316
_reflns_number_total             1460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903487ksup1.cif
_cod_data_source_block           mndca2dmf2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] 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^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 1.0000 0.0000 0.5000 0.0161(2) Uani 1 d S
N1 N 0.7954(4) -0.1869(3) 0.5988(3) 0.0222(5) Uani 1 d .
C1 C 0.7639(4) -0.3323(4) 0.6250(3) 0.0175(5) Uani 1 d .
N2 N 0.8190(4) -0.7786(3) 0.5470(3) 0.0228(5) Uani 1 d .
C2 C 0.7775(4) -0.6371(4) 0.5990(3) 0.0182(5) Uani 1 d .
N3 N 0.7213(4) -0.4870(3) 0.6688(3) 0.0248(5) Uani 1 d .
O11 O 0.7534(3) -0.1281(3) 0.2385(2) 0.0223(4) Uani 1 d .
C12 C 0.5519(4) -0.1272(4) 0.2082(3) 0.0190(5) Uani 1 d .
H12A H 0.5094 -0.0645 0.3012 0.023 Uiso 1 calc R
N13 N 0.3941(3) -0.2069(3) 0.0568(3) 0.0199(5) Uani 1 d .
C14 C 0.4407(5) -0.3106(4) -0.0931(3) 0.0284(6) Uani 1 d .
H14A H 0.6002 -0.3091 -0.0605 0.043 Uiso 1 calc R
H14B H 0.4014 -0.2508 -0.1863 0.043 Uiso 1 calc R
H14C H 0.3517 -0.4415 -0.1331 0.043 Uiso 1 calc R
C15 C 0.1640(4) -0.1942(4) 0.0321(4) 0.0279(6) Uani 1 d .
H15A H 0.1540 -0.1217 0.1412 0.042 Uiso 1 calc R
H15B H 0.0665 -0.3215 -0.0043 0.042 Uiso 1 calc R
H15C H 0.1167 -0.1308 -0.0573 0.042 Uiso 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0158(3) 0.0139(3) 0.0194(3) 0.0050(2) 0.0058(2) 0.0052(2)
N1 0.0236(11) 0.0203(12) 0.0255(12) 0.0071(9) 0.0117(10) 0.0054(9)
C1 0.0148(11) 0.0210(14) 0.0170(12) 0.0016(10) 0.0080(10) 0.0056(10)
N2 0.0239(11) 0.0201(12) 0.0284(12) 0.0090(9) 0.0102(10) 0.0106(9)
C2 0.0161(11) 0.0214(14) 0.0165(12) 0.0081(10) 0.0032(10) 0.0032(10)
N3 0.0383(13) 0.0171(11) 0.0275(12) 0.0075(9) 0.0210(11) 0.0101(10)
O11 0.0177(9) 0.0266(10) 0.0212(9) 0.0046(8) 0.0062(8) 0.0052(7)
C12 0.0214(12) 0.0185(13) 0.0182(12) 0.0057(10) 0.0081(11) 0.0044(10)
N13 0.0203(11) 0.0221(11) 0.0167(10) 0.0046(9) 0.0052(9) 0.0060(9)
C14 0.0354(15) 0.0308(15) 0.0187(13) 0.0032(11) 0.0098(12) 0.0113(12)
C15 0.0182(12) 0.0362(16) 0.0248(14) 0.0062(12) 0.0021(11) 0.0071(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Mn1 O11 180.0 2_756 .
O11 Mn1 N2 89.85(8) 2_756 1_565
O11 Mn1 N2 90.15(8) . 1_565
O11 Mn1 N2 90.15(8) 2_756 2_746
O11 Mn1 N2 89.85(8) . 2_746
N2 Mn1 N2 180.0 1_565 2_746
O11 Mn1 N1 90.86(7) 2_756 .
O11 Mn1 N1 89.14(7) . .
N2 Mn1 N1 91.64(8) 1_565 .
N2 Mn1 N1 88.36(8) 2_746 .
O11 Mn1 N1 89.14(7) 2_756 2_756
O11 Mn1 N1 90.86(7) . 2_756
N2 Mn1 N1 88.36(8) 1_565 2_756
N2 Mn1 N1 91.64(8) 2_746 2_756
N1 Mn1 N1 180.0 . 2_756
C1 N1 Mn1 144.80(18) . .
N1 C1 N3 173.5(3) . .
C2 N2 Mn1 162.7(2) . 1_545
N2 C2 N3 173.5(3) . .
C2 N3 C1 120.6(2) . .
C12 O11 Mn1 121.36(16) . .
O11 C12 N13 124.7(2) . .
C12 N13 C15 120.9(2) . .
C12 N13 C14 122.0(2) . .
C15 N13 C14 117.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.1994(18) 2_756
Mn1 O11 2.1994(18) .
Mn1 N2 2.203(2) 1_565
Mn1 N2 2.203(2) 2_746
Mn1 N1 2.218(2) .
Mn1 N1 2.218(2) 2_756
N1 C1 1.156(3) .
C1 N3 1.303(4) .
N2 C2 1.155(3) .
N2 Mn1 2.203(2) 1_545
C2 N3 1.302(3) .
O11 C12 1.248(3) .
C12 N13 1.316(3) .
N13 C15 1.455(3) .
N13 C14 1.459(3) .
