#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332165.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_4332165
loop_
_publ_author_name
'Armentano, Donatella'
'De Munno, Giovanni'
'Guerra, Francesca'
'Julve, Miguel'
'Lloret, Francesc'
_publ_section_title
;
 Ligand Effects on the Structures of Extended Networks of
 Dicyanamide-Containing Transition-Metal Ions
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4626
_journal_page_last               4636
_journal_paper_doi               10.1021/ic060044u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C18 H12 Mn N8'
_chemical_formula_weight         395.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.633(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0232(11)
_cell_length_b                   11.4736(10)
_cell_length_c                   14.1127(13)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    293(2)
_cell_volume                     1754.3(3)
_computing_cell_refinement       'Bruker-Nonius SAINT'
_computing_data_collection       'Bruker-Nonius SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39453
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3749
_reflns_number_total             5118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup4.cif
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.15608(2) 0.08202(2) 0.744537(15) 0.04092(8) Uani 1 1 d .
N1 N 0.24610(11) -0.08561(11) 0.80328(9) 0.0413(3) Uani 1 1 d .
N2 N 0.35130(11) 0.12706(12) 0.81838(8) 0.0404(3) Uani 1 1 d .
C1 C 0.19351(15) -0.19000(15) 0.79400(12) 0.0495(4) Uani 1 1 d .
H1 H 0.1097 -0.1949 0.7682 0.059 Uiso 1 1 calc R
C2 C 0.25812(17) -0.29245(16) 0.82114(13) 0.0554(4) Uani 1 1 d .
H2 H 0.2170 -0.3636 0.8132 0.066 Uiso 1 1 calc R
C3 C 0.38191(17) -0.28960(15) 0.85956(12) 0.0510(4) Uani 1 1 d .
C4 C 0.44072(14) -0.17920(15) 0.87018(10) 0.0443(3) Uani 1 1 d .
C5 C 0.56993(15) -0.16343(17) 0.90781(12) 0.0531(4) Uani 1 1 d .
H5 H 0.6186 -0.2284 0.9273 0.064 Uiso 1 1 calc R
C6 C 0.62229(15) -0.05708(17) 0.91555(12) 0.0537(4) Uani 1 1 d .
H6 H 0.7062 -0.0505 0.9406 0.064 Uiso 1 1 calc R
C7 C 0.55254(14) 0.04631(15) 0.88625(10) 0.0431(3) Uani 1 1 d .
C8 C 0.60487(15) 0.15958(17) 0.89258(11) 0.0494(4) Uani 1 1 d .
C9 C 0.52713(17) 0.25158(17) 0.86289(12) 0.0533(4) Uani 1 1 d .
H9 H 0.5580 0.3272 0.8670 0.064 Uiso 1 1 calc R
C10 C 0.40214(16) 0.23211(15) 0.82670(11) 0.0487(4) Uani 1 1 d .
H10 H 0.3520 0.2962 0.8074 0.058 Uiso 1 1 calc R
C11 C 0.42538(13) 0.03453(14) 0.84876(9) 0.0381(3) Uani 1 1 d .
C12 C 0.36910(13) -0.07967(13) 0.84075(10) 0.0381(3) Uani 1 1 d .
C13 C 0.4527(2) -0.40030(17) 0.88866(18) 0.0727(6) Uani 1 1 d .
H13A H 0.3981 -0.4659 0.8755 0.109 Uiso 1 1 calc R
H13B H 0.4869 -0.3977 0.9563 0.109 Uiso 1 1 calc R
H13C H 0.5182 -0.4078 0.8527 0.109 Uiso 1 1 calc R
C14 C 0.74060(16) 0.1788(2) 0.92978(14) 0.0663(5) Uani 1 1 d .
H14A H 0.7587 0.2606 0.9287 0.099 Uiso 1 1 calc R
H14B H 0.7878 0.1378 0.8896 0.099 Uiso 1 1 calc R
H14C H 0.7618 0.1503 0.9947 0.099 Uiso 1 1 calc R
N3 N 0.11923(16) 0.24879(16) 0.67252(11) 0.0674(5) Uani 1 1 d .
C15 C 0.08460(14) 0.30224(15) 0.60492(11) 0.0471(4) Uani 1 1 d .
N4 N 0.03905(17) 0.37128(18) 0.53567(11) 0.0736(5) Uani 1 1 d .
C16 C 0.06492(14) 0.36724(15) 0.45027(11) 0.0465(4) Uani 1 1 d .
N5 N 0.08122(14) 0.37347(15) 0.37248(10) 0.0569(4) Uani 1 1 d .
N6 N 0.24148(16) 0.03056(18) 0.60861(11) 0.0695(5) Uani 1 1 d .
C17 C 0.21282(14) 0.04922(15) 0.52804(11) 0.0450(3) Uani 1 1 d .
N7 N 0.19186(16) 0.07722(16) 0.43783(12) 0.0690(5) Uani 1 1 d .
C18 C 0.09287(15) 0.03937(17) 0.38132(12) 0.0511(4) Uani 1 1 d .
N8 N 0.01076(14) 0.00905(16) 0.32541(11) 0.0645(4) Uani 1 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'
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
N3 Mn1 N5 96.58(6) . 4_566
N3 Mn1 N8 98.10(7) . 3_556
N5 Mn1 N8 94.05(6) 4_566 3_556
N3 Mn1 N1 163.29(6) . .
N5 Mn1 N1 95.95(6) 4_566 .
N8 Mn1 N1 92.00(6) 3_556 .
N3 Mn1 N2 95.39(6) . .
N5 Mn1 N2 92.18(5) 4_566 .
N8 Mn1 N2 164.39(6) 3_556 .
N1 Mn1 N2 73.10(5) . .
N3 Mn1 N6 84.74(7) . .
N5 Mn1 N6 178.39(6) 4_566 .
N8 Mn1 N6 86.67(6) 3_556 .
N1 Mn1 N6 82.58(6) . .
N2 Mn1 N6 86.77(5) . .
C1 N1 C12 117.95(13) . .
C1 N1 Mn1 125.46(10) . .
C12 N1 Mn1 116.07(10) . .
C10 N2 C11 117.55(13) . .
C10 N2 Mn1 126.66(10) . .
C11 N2 Mn1 115.48(10) . .
N1 C1 C2 122.92(16) . .
C3 C2 C1 120.66(17) . .
C2 C3 C4 117.69(15) . .
C2 C3 C13 120.96(18) . .
C4 C3 C13 121.35(17) . .
C12 C4 C3 118.24(15) . .
C12 C4 C5 118.09(16) . .
C3 C4 C5 123.65(15) . .
C6 C5 C4 121.69(15) . .
C5 C6 C7 121.88(15) . .
C11 C7 C8 118.43(15) . .
C11 C7 C6 118.18(15) . .
C8 C7 C6 123.39(15) . .
C9 C8 C7 117.45(15) . .
C9 C8 C14 121.07(17) . .
C7 C8 C14 121.48(17) . .
C8 C9 C10 120.39(17) . .
N2 C10 C9 123.41(16) . .
N2 C11 C7 122.75(15) . .
N2 C11 C12 117.33(13) . .
C7 C11 C12 119.92(13) . .
N1 C12 C4 122.53(14) . .
N1 C12 C11 117.23(12) . .
C4 C12 C11 120.23(13) . .
C15 N3 Mn1 150.69(17) . .
N3 C15 N4 172.6(2) . .
C15 N4 C16 124.44(17) . .
N5 C16 N4 173.27(19) . .
C16 N5 Mn1 163.26(16) . 4_565
C17 N6 Mn1 133.05(16) . .
N6 C17 N7 173.46(19) . .
C17 N7 C18 119.89(16) . .
N8 C18 N7 174.2(2) . .
C18 N8 Mn1 162.35(16) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 2.1695(16) .
Mn1 N5 2.1798(14) 4_566
Mn1 N8 2.1859(16) 3_556
Mn1 N1 2.2511(13) .
Mn1 N2 2.2708(13) .
Mn1 N6 2.3625(17) .
N1 C1 1.327(2) .
N1 C12 1.3631(19) .
N2 C10 1.325(2) .
N2 C11 1.3596(19) .
C1 C2 1.391(2) .
C2 C3 1.373(3) .
C3 C4 1.418(3) .
C3 C13 1.507(2) .
C4 C12 1.407(2) .
C4 C5 1.437(2) .
C5 C6 1.346(3) .
C6 C7 1.432(2) .
C7 C11 1.410(2) .
C7 C8 1.418(2) .
C8 C9 1.375(3) .
C8 C14 1.508(2) .
C9 C10 1.396(2) .
C11 C12 1.445(2) .
N3 C15 1.139(2) .
C15 N4 1.286(2) .
N4 C16 1.290(2) .
C16 N5 1.147(2) .
N5 Mn1 2.1798(14) 4_565
N6 C17 1.143(2) .
C17 N7 1.292(2) .
N7 C18 1.302(2) .
C18 N8 1.140(2) .
N8 Mn1 2.1859(16) 3_556
