#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:20:38 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337486.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_4337486
loop_
_publ_author_name
'Samarasekere, Pradeep'
'Wang, Xiqu'
'Jacobson, Allan J.'
'Tapp, Joshua'
'Möller, Angela'
_publ_section_title
;
 Synthesis, crystal structures, magnetic, and thermal properties of
 divalent metal formate-formamide layered compounds.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              244
_journal_page_last               256
_journal_paper_doi               10.1021/ic402200v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C4 H8 Mn N2 O6'
_chemical_formula_weight         235.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.884(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.536(6)
_cell_length_b                   8.623(5)
_cell_length_c                   8.341(4)
_cell_measurement_temperature    203(2)
_cell_volume                     896.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'narrow frame'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2968
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker XPREP 2008/2'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                980
_reflns_number_total             995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402200v_si_002.cif
_cod_data_source_block           1bMn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        896.9(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.2500 0.2500 0.0000 0.0184(2) Uani 1 2 d S . 4
O3 O 0.20709(11) 0.33137(16) 0.23128(15) 0.0246(3) Uani 1 1 d . . 4
O2 O 0.29805(12) 0.02424(17) 0.09380(17) 0.0303(4) Uani 1 1 d . A 4
O1 O 0.41375(12) 0.3391(2) 0.0572(2) 0.0433(5) Uani 1 1 d . B 4
C1 C 0.50117(19) 0.2918(4) 0.0238(3) 0.0399(5) Uani 1 1 d . B 4
C2 C 0.26480(14) -0.0384(2) 0.2138(2) 0.0250(4) Uani 1 1 d . . 4
H2 H 0.2150 0.0162 0.2668 0.030 Uiso 1 1 calc R . 4
N1 N 0.5163(3) 0.1356(5) 0.0184(5) 0.0386(12) Uani 0.507(7) 1 d P B 4
N2 N 0.5150(4) 0.2463(5) -0.1158(7) 0.0425(15) Uani 0.493(7) 1 d P B 1
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 0.0210(3) 0.0166(3) 0.0187(3) -0.00025(11) 0.00698(16) 0.00205(11)
O3 0.0313(7) 0.0208(7) 0.0230(6) -0.0043(5) 0.0091(5) -0.0012(5)
O2 0.0357(7) 0.0268(7) 0.0309(7) 0.0114(6) 0.0157(6) 0.0094(6)
O1 0.0217(7) 0.0411(9) 0.0682(11) -0.0221(8) 0.0091(7) -0.0024(6)
C1 0.0260(10) 0.0496(14) 0.0450(13) 0.0008(13) 0.0079(9) 0.0031(11)
C2 0.0254(8) 0.0258(10) 0.0253(8) 0.0042(7) 0.0095(7) 0.0051(7)
N1 0.0286(19) 0.038(2) 0.051(2) 0.0012(18) 0.0109(16) 0.0051(15)
N2 0.031(2) 0.044(3) 0.056(3) -0.0054(16) 0.016(2) 0.0024(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'
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'
H H 0.0000 0.0000 '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
O2 Mn1 O2 180.0 . 7
O2 Mn1 O3 93.14(6) . .
O2 Mn1 O3 86.86(6) 7 .
O2 Mn1 O3 86.86(6) . 7
O2 Mn1 O3 93.14(6) 7 7
O3 Mn1 O3 180.0 . 7
O2 Mn1 O1 89.04(7) . 7
O2 Mn1 O1 90.96(7) 7 7
O3 Mn1 O1 89.71(6) . 7
O3 Mn1 O1 90.29(6) 7 7
O2 Mn1 O1 90.96(7) . .
O2 Mn1 O1 89.04(7) 7 .
O3 Mn1 O1 90.29(6) . .
O3 Mn1 O1 89.71(6) 7 .
O1 Mn1 O1 180.0 7 .
C2 O3 Mn1 121.99(12) 4 .
C2 O2 Mn1 125.29(13) . .
C1 O1 Mn1 132.07(18) . .
O1 C1 N1 117.8(3) . .
O2 C2 O3 125.39(17) . 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1605(18) .
Mn1 O2 2.1605(18) 7
Mn1 O3 2.1715(15) .
Mn1 O3 2.1715(15) 7
Mn1 O1 2.1980(18) 7
Mn1 O1 2.1980(18) .
O3 C2 1.250(2) 4
O2 C2 1.246(2) .
O1 C1 1.228(3) .
C1 N1 1.361(5) .
C2 O3 1.250(2) 4_545
