#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:38:26 +0100 (vie 25 de mar de 2016) $
#$Revision: 179981 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027508.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_7027508
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            'C4 Mn N6'
_chemical_formula_weight         187.04
_chemical_name_systematic
;
 manganese bis(dicyanamide)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2723(3)
_cell_length_b                   6.1126(3)
_cell_length_c                   7.5563(4)
_cell_measurement_temperature    123(2)
_cell_volume                     335.90(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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1155
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_obs          0.0249
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+0.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0645
_refine_ls_wR_factor_obs         0.0629
_reflns_number_observed          376
_reflns_number_total             413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903487ksup1.cif
_cod_data_source_block           alpha-mndca2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0333P)^2^+0.1632P] 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^)+(0.0333P)^2^+0.1632P] 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      Pnnm
_cod_database_code               7027508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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
Mn 0.0101(3) 0.0167(3) 0.0079(3) 0.000 0.000 -0.0005(2)
N1 0.0192(7) 0.0240(8) 0.0141(7) -0.0024(6) 0.0013(6) 0.0023(5)
N2 0.0165(9) 0.0234(10) 0.0095(8) 0.000 0.000 -0.0063(7)
C1 0.0117(7) 0.0165(7) 0.0161(8) 0.0010(6) -0.0022(6) 0.0019(5)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mn Mn 0.0000 0.0000 0.0000 0.0116(2) Uani 1 d S
N1 N -0.0905(2) 0.2175(2) 0.2130(2) 0.0191(3) Uani 1 d .
N2 N 0.2855(3) 0.1581(3) 0.0000 0.0164(4) Uani 1 d S
C1 C -0.1431(2) 0.2705(2) 0.3502(2) 0.0147(3) Uani 1 d .
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'
N N 0.0061 0.0033 '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
N1 Mn N1 180.0 5 .
N1 Mn N1 94.67(7) 5 2
N1 Mn N1 85.33(7) . 2
N1 Mn N1 85.33(7) 5 6
N1 Mn N1 94.67(7) . 6
N1 Mn N1 180.0 2 6
N1 Mn N2 89.07(5) 5 .
N1 Mn N2 90.93(5) . .
N1 Mn N2 89.07(5) 2 .
N1 Mn N2 90.93(5) 6 .
N1 Mn N2 90.93(5) 5 5
N1 Mn N2 89.07(5) . 5
N1 Mn N2 90.93(5) 2 5
N1 Mn N2 89.07(5) 6 5
N2 Mn N2 180.0 . 5
C1 N1 Mn 158.87(13) . .
C1 N2 C1 118.1(2) 4 7_665
C1 N2 Mn 119.76(9) 4 .
C1 N2 Mn 119.76(9) 7_665 .
N1 C1 N2 174.9(2) . 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn N1 2.1888(13) 5
Mn N1 2.1888(13) .
Mn N1 2.1888(13) 2
Mn N1 2.1888(13) 6
Mn N2 2.290(2) .
Mn N2 2.290(2) 5
N1 C1 1.152(2) .
N2 C1 1.319(2) 4
N2 C1 1.319(2) 7_665
C1 N2 1.319(2) 7_566
