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#$Date: 2021-03-19 10:36:57 +0200 (Fri, 19 Mar 2021) $
#$Revision: 263168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561144.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_1561144
loop_
_publ_author_name
'Mączka, Mirosław'
'Janczak, Jan'
'Hermanowicz, Krzysztof'
'Pikul, Adam'
'Hanuza, Jerzy'
_publ_section_title
;
 Magnetic, optical and phonon properties of novel
 heterometallic formates [NH3CH2CH2OH][MIIIMII(HCOO)6] (MIII = Fe,
 Cr; MII = Mn, Ni, Co)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              7
_journal_page_last               15
_journal_paper_doi               10.1016/j.jssc.2017.12.017
_journal_volume                  260
_journal_year                    2018
_chemical_formula_moiety         'C6 H6 Cr Mn O12, C2 H8 N O'
_chemical_formula_sum            'C8 H14 Cr Mn N O13'
_chemical_formula_weight         439.14
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.2876(5)
_cell_length_b                   8.2876(5)
_cell_length_c                   14.1138(8)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1400
_cell_measurement_theta_min      2.8940
_cell_volume                     839.52(9)
_computing_cell_refinement
;
CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.398
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         738
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0327
_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)+(0.0342P)²+1.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                614
_reflns_number_total             738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            crmnrt.cif
_cod_data_source_block           crmnrt
_cod_original_cell_volume        839.52(11)
_cod_database_code               1561144
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.810
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CR1 Mn 0.0000 0.0000 0.5000 0.0194(2) Uani 1 6 d S T P . .
MN1 Cr 0.3333 0.6667 0.7500 0.0177(2) Uani 1 6 d S T P . .
O1 O 0.2008(2) 0.1922(2) 0.57955(11) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.3338(3) 0.4473(3) 0.66584(13) 0.0456(5) Uani 1 1 d . . . . .
C1 C 0.2068(3) 0.3314(3) 0.61699(16) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.1055 0.3486 0.6068 0.042 Uiso 1 1 calc R U . . .
N1 N 0.4616(15) 0.7308(7) 0.2500 0.052(3) Uani 0.3333 2 d S T P . .
O3 O 0.220(2) 0.6495(18) 0.4333(8) 0.060(4) Uani 0.1667 1 d . . P . .
C2 C 0.3333 0.6667 0.4099(10) 0.068(4) Uani 0.5 3 d DS T P . .
C3 C 0.3333 0.6667 0.3035(10) 0.123(7) Uani 0.5 3 d DS T P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O1 CR1 O1 180.0 7_556 .
O1 CR1 O1 90.99(7) 7_556 9_556
O1 CR1 O1 89.01(7) . 9_556
O1 CR1 O1 89.01(7) 7_556 2
O1 CR1 O1 90.99(7) . 2
O1 CR1 O1 89.01(7) 9_556 2
O1 CR1 O1 90.99(7) 7_556 8_556
O1 CR1 O1 89.01(7) . 8_556
O1 CR1 O1 90.99(7) 9_556 8_556
O1 CR1 O1 180.0 2 8_556
O1 CR1 O1 89.01(7) 7_556 3
O1 CR1 O1 90.99(7) . 3
O1 CR1 O1 180.0 9_556 3
O1 CR1 O1 90.99(7) 2 3
O1 CR1 O1 89.01(7) 8_556 3
O2 MN1 O2 179.84(10) . 6_566
O2 MN1 O2 92.98(7) . 3_565
O2 MN1 O2 87.14(11) 6_566 3_565
O2 MN1 O2 92.98(7) . 2_665
O2 MN1 O2 86.90(10) 6_566 2_665
O2 MN1 O2 92.98(7) 3_565 2_665
O2 MN1 O2 87.14(11) . 5_556
O2 MN1 O2 92.98(7) 6_566 5_556
O2 MN1 O2 86.90(10) 3_565 5_556
O2 MN1 O2 179.84(11) 2_665 5_556
O2 MN1 O2 86.90(10) . 4_666
O2 MN1 O2 92.98(7) 6_566 4_666
O2 MN1 O2 179.84(10) 3_565 4_666
O2 MN1 O2 87.14(11) 2_665 4_666
O2 MN1 O2 92.98(7) 5_556 4_666
C1 O1 CR1 127.80(16) . .
C1 O2 MN1 127.19(17) . .
O2 C1 O1 125.8(2) . .
O2 C1 H1 117.1 . .
O1 C1 H1 117.1 . .
C3 N1 C3 78.7(13) 4_665 .
C3 N1 N1 48.0(5) 4_665 2_665
C3 N1 N1 48.0(5) . 2_665
C3 N1 N1 48.0(5) 4_665 3_565
C3 N1 N1 48.0(5) . 3_565
N1 N1 N1 60.0 2_665 3_565
O3 O3 O3 60.001(6) 2_665 3_565
O3 C2 O3 108.3(13) . 3_565
O3 C2 O3 108.3(13) . 2_665
O3 C2 O3 108.3(13) 3_565 2_665
O3 C2 C3 110.6(12) . .
O3 C2 C3 110.6(13) 3_565 .
O3 C2 C3 110.6(12) 2_665 .
N1 C3 N1 84.1(10) . 2_665
N1 C3 N1 84.1(10) . 3_565
N1 C3 N1 84.1(10) 2_665 3_565
N1 C3 C2 129.3(7) . .
N1 C3 C2 129.3(7) 2_665 .
N1 C3 C2 129.3(7) 3_565 .
N1 C3 C3 50.7(7) . 4_665
N1 C3 C3 50.7(7) 2_665 4_665
N1 C3 C3 50.7(7) 3_565 4_665
C2 C3 C3 180.0 . 4_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CR1 O1 1.9790(15) 7_556
CR1 O1 1.9790(15) .
CR1 O1 1.9790(15) 9_556
CR1 O1 1.9790(15) 2
CR1 O1 1.9790(15) 8_556
CR1 O1 1.9790(15) 3
MN1 O2 2.1735(16) .
MN1 O2 2.1735(16) 6_566
MN1 O2 2.1735(16) 3_565
MN1 O2 2.1735(17) 2_665
MN1 O2 2.1735(17) 5_556
MN1 O2 2.1735(16) 4_666
O1 C1 1.247(3) .
O2 C1 1.223(3) .
C1 H1 0.9300 .
N1 C3 1.191(11) 4_665
N1 C3 1.191(11) .
N1 N1 1.595(18) 2_665
N1 N1 1.595(18) 3_565
O3 C2 0.937(16) .
O3 O3 1.52(3) 2_665
O3 O3 1.52(3) 3_565
C2 O3 0.937(16) 3_565
C2 O3 0.937(16) 2_665
C2 C3 1.502(5) .
C3 N1 1.191(11) 2_665
C3 N1 1.191(11) 3_565
C3 C3 1.51(3) 4_665
