#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000382
_publ_section_title
;
New two-dimensional manganese(II)-azido polymers with
bidentate coligands: structure and magnetic properties
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0351590
_journal_year                    2004
_chemical_formula_sum            'C12 H11 Mn N9'
_chemical_formula_weight         336.24
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0765(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8341(3)
_cell_length_b                   10.2769(3)
_cell_length_c                   13.0558(4)
_cell_measurement_reflns_used    15452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1415.95(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27665
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                1930
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4000382
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 1.07796(3) 0.04312(3) 0.62609(3) 0.03632(14) Uani 1 1 d . . .
N1 N 1.19368(15) 0.19912(18) 0.56718(15) 0.0386(5) Uani 1 1 d . . .
N2 N 1.28789(16) 0.01420(18) 0.70388(15) 0.0387(5) Uani 1 1 d . . .
N3 N 1.3297(2) -0.0784(2) 0.77918(18) 0.0529(6) Uani 1 1 d . . .
N4 N 0.89975(16) 0.0806(2) 0.51217(16) 0.0476(5) Uani 1 1 d . . .
N5 N 0.81122(18) 0.1437(2) 0.52383(16) 0.0476(5) Uani 1 1 d . . .
N6 N 0.7252(2) 0.2036(3) 0.5341(2) 0.0812(8) Uani 1 1 d . . .
N7 N 1.04943(19) -0.1218(2) 0.7217(2) 0.0670(7) Uani 1 1 d . . .
N8 N 1.00854(16) -0.2199(2) 0.74262(15) 0.0400(5) Uani 1 1 d . . .
N9 N 0.96773(19) -0.3188(2) 0.76175(17) 0.0570(6) Uani 1 1 d . . .
C1 C 1.1458(2) 0.2955(2) 0.5016(2) 0.0465(6) Uani 1 1 d . . .
H1A H 1.0582 0.3045 0.4818 0.056 Uiso 1 1 calc R . .
C2 C 1.2199(2) 0.3822(3) 0.4618(2) 0.0535(7) Uani 1 1 d . . .
H2A H 1.1832 0.4496 0.4178 0.064 Uiso 1 1 calc R . .
C3 C 1.3493(2) 0.3673(3) 0.4885(2) 0.0538(7) Uani 1 1 d . . .
H3A H 1.4013 0.4238 0.4618 0.065 Uiso 1 1 calc R . .
C4 C 1.4013(2) 0.2677(2) 0.55517(19) 0.0455(6) Uani 1 1 d . . .
H4A H 1.4886 0.2556 0.5733 0.055 Uiso 1 1 calc R . .
C5 C 1.32175(19) 0.1856(2) 0.59486(18) 0.0370(6) Uani 1 1 d . . .
C6 C 1.37040(19) 0.0809(2) 0.66918(19) 0.0375(6) Uani 1 1 d . . .
C7 C 1.50962(19) 0.0553(2) 0.70334(19) 0.0383(6) Uani 1 1 d . . .
C8 C 1.5833(2) 0.1206(2) 0.7881(2) 0.0475(6) Uani 1 1 d . . .
H8A H 1.5465 0.1822 0.8240 0.057 Uiso 1 1 calc R . .
C9 C 1.7114(2) 0.0947(3) 0.8195(2) 0.0553(7) Uani 1 1 d . . .
H9A H 1.7610 0.1406 0.8753 0.066 Uiso 1 1 calc R . .
C10 C 1.7655(2) 0.0015(3) 0.7687(2) 0.0562(7) Uani 1 1 d . . .
H10A H 1.8515 -0.0166 0.7906 0.067 Uiso 1 1 calc R . .
C11 C 1.6936(2) -0.0646(3) 0.6862(2) 0.0589(8) Uani 1 1 d . . .
H11A H 1.7307 -0.1276 0.6517 0.071 Uiso 1 1 calc R . .
C12 C 1.5656(2) -0.0386(3) 0.6534(2) 0.0520(7) Uani 1 1 d . . .
H12A H 1.5169 -0.0846 0.5973 0.062 Uiso 1 1 calc R . .
H3B H 1.269(2) -0.134(3) 0.783(2) 0.069(9) Uiso 1 1 d . . .
H3C H 1.420(3) -0.113(3) 0.787(2) 0.092(10) Uiso 1 1 d . . .
