#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:38:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179981 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027509.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_7027509
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            'C14 H10 Mn N8'
_chemical_formula_weight         345.24
_chemical_name_systematic
;
 manganese bis(dicyanamide) dipyridinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.183(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5212(3)
_cell_length_b                   13.1458(9)
_cell_length_c                   8.6087(6)
_cell_measurement_temperature    123(2)
_cell_volume                     770.26(10)
_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 0.808
_diffrn_measured_fraction_theta_max 0.808
_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  0.1137
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2803
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0509
_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)+(0.0351P)²+0.7114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                1002
_reflns_number_total             1612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903487ksup1.cif
_cod_data_source_block           mndca2py2
_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 2.4.2 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^)+(0.0351P)^2^+0.7114P] 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^)+(0.0351P)^2^+0.7114P] 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        770.26(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.0000 0.0000 0.5000 0.0188(2) Uani 1 d S
N1 N 0.1426(4) 0.0067(2) 0.7899(3) 0.0218(6) Uani 1 d .
C1 C 0.1462(5) -0.0753(3) 0.8838(5) 0.0249(8) Uani 1 d .
H1A H 0.0807 -0.1352 0.8259 0.030 Uiso 1 calc R
C2 C 0.2406(5) -0.0766(3) 1.0605(5) 0.0280(8) Uani 1 d .
H2A H 0.2387 -0.1362 1.1223 0.034 Uiso 1 calc R
C3 C 0.3374(5) 0.0089(3) 1.1465(4) 0.0273(8) Uani 1 d .
H3A H 0.4051 0.0093 1.2682 0.033 Uiso 1 calc R
C4 C 0.3341(5) 0.0944(3) 1.0521(5) 0.0270(8) Uani 1 d .
H4A H 0.3992 0.1550 1.1077 0.032 Uiso 1 calc R
C5 C 0.2344(5) 0.0904(3) 0.8750(5) 0.0254(8) Uani 1 d .
H5A H 0.2309 0.1498 0.8109 0.031 Uiso 1 calc R
N11 N 0.2044(4) -0.1238(2) 0.5070(4) 0.0259(7) Uani 1 d .
C11 C 0.3430(5) -0.1570(2) 0.4996(5) 0.0220(8) Uani 1 d .
N12 N 0.7835(4) -0.1130(2) 0.5059(4) 0.0242(7) Uani 1 d .
C12 C 0.6419(5) -0.1513(2) 0.4992(4) 0.0211(8) Uani 1 d .
N13 N 0.4908(4) -0.2033(2) 0.4893(5) 0.0379(8) Uani 1 d .
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 0.0127(3) 0.0233(4) 0.0222(4) -0.0010(4) 0.0093(3) -0.0007(3)
N1 0.0192(13) 0.0230(15) 0.0250(15) -0.0012(15) 0.0109(11) -0.0011(13)
C1 0.0217(16) 0.024(2) 0.026(2) 0.0005(17) 0.0080(14) -0.0033(15)
C2 0.0279(18) 0.027(2) 0.026(2) 0.0046(17) 0.0080(15) -0.0034(15)
C3 0.0285(17) 0.030(2) 0.0219(18) -0.0037(19) 0.0091(14) 0.0024(17)
C4 0.0270(17) 0.0237(19) 0.029(2) -0.0052(17) 0.0103(15) -0.0012(15)
C5 0.0260(17) 0.023(2) 0.029(2) 0.0013(17) 0.0138(15) 0.0016(15)
N11 0.0194(15) 0.0278(17) 0.0324(19) -0.0029(14) 0.0129(13) 0.0005(12)
C11 0.0218(17) 0.0186(18) 0.025(2) 0.0001(16) 0.0097(14) -0.0065(14)
N12 0.0218(15) 0.0250(16) 0.0279(18) -0.0012(14) 0.0124(13) -0.0011(12)
C12 0.0188(16) 0.0198(18) 0.027(2) -0.0003(16) 0.0117(14) 0.0019(14)
N13 0.0261(15) 0.0194(15) 0.082(3) -0.0069(19) 0.0358(17) -0.0028(14)
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'
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
N12 Mn1 N12 180.0 3_656 1_455
N12 Mn1 N11 90.86(10) 3_656 3_556
N12 Mn1 N11 89.15(10) 1_455 3_556
N12 Mn1 N11 89.14(10) 3_656 .
N12 Mn1 N11 90.85(10) 1_455 .
N11 Mn1 N11 180.0 3_556 .
N12 Mn1 N1 90.51(10) 3_656 3_556
N12 Mn1 N1 89.49(10) 1_455 3_556
N11 Mn1 N1 90.04(11) 3_556 3_556
N11 Mn1 N1 89.96(11) . 3_556
N12 Mn1 N1 89.49(10) 3_656 .
N12 Mn1 N1 90.51(10) 1_455 .
N11 Mn1 N1 89.96(11) 3_556 .
N11 Mn1 N1 90.04(11) . .
N1 Mn1 N1 180.0 3_556 .
C5 N1 C1 117.2(3) . .
C5 N1 Mn1 121.9(2) . .
C1 N1 Mn1 120.9(2) . .
N1 C1 C2 123.0(3) . .
C3 C2 C1 119.4(4) . .
C2 C3 C4 118.5(3) . .
C3 C4 C5 118.8(3) . .
N1 C5 C4 123.1(3) . .
C11 N11 Mn1 154.7(3) . .
N11 C11 N13 174.2(4) . .
C12 N12 Mn1 163.4(3) . 1_655
N12 C12 N13 174.0(4) . .
C12 N13 C11 119.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N12 2.220(3) 3_656
Mn1 N12 2.220(3) 1_455
Mn1 N11 2.222(3) 3_556
Mn1 N11 2.222(3) .
Mn1 N1 2.260(3) 3_556
Mn1 N1 2.260(3) .
N1 C5 1.340(4) .
N1 C1 1.341(4) .
C1 C2 1.378(5) .
C2 C3 1.373(5) .
C3 C4 1.381(5) .
C4 C5 1.384(5) .
N11 C11 1.156(4) .
C11 N13 1.303(4) .
N12 C12 1.157(4) .
N12 Mn1 2.220(3) 1_655
C12 N13 1.297(4) .
