#------------------------------------------------------------------------------
#$Date: 2021-03-19 10:35:32 +0200 (Fri, 19 Mar 2021) $
#$Revision: 263167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561143.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_1561143
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                   8.2675(3)
_cell_length_b                   8.2675(3)
_cell_length_c                   14.0576(5)
_cell_measurement_reflns_used    11737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3370
_cell_measurement_theta_min      2.8990
_cell_volume                     832.13(5)
_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      100(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.435
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.476
_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    1.753
_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         0.209
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.042
_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         775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0235
_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)+(0.0136P)²+0.7612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                706
_reflns_number_total             775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cr100.cif
_cod_data_source_block           cr100
_cod_original_cell_volume        832.13(7)
_cod_database_code               1561143
_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 Cr 0.0000 0.0000 0.5000 0.00976(11) Uani 1 6 d S T P . .
Mn1 Mn 0.3333 0.6667 0.7500 0.01459(11) Uani 1 6 d S T P . .
O1 O 0.20337(13) 0.19097(13) 0.57954(7) 0.0243(2) Uani 1 1 d . . . . .
O2 O 0.33690(17) 0.44933(16) 0.66542(8) 0.0395(3) Uani 1 1 d . . . . .
C1 C 0.20914(19) 0.3334(2) 0.61572(9) 0.0236(3) Uani 1 1 d . . . . .
H1 H 0.1069 0.3526 0.6036 0.028 Uiso 1 1 calc R U . . .
N1 N 0.4643(8) 0.7322(4) 0.2500 0.0306(12) Uani 0.3333 2 d S T P . .
O3 O 0.2167(10) 0.6543(9) 0.4313(4) 0.0290(14) Uani 0.1667 1 d . . P . .
C2 C 0.3333 0.6667 0.4105(5) 0.060(2) Uani 0.5 3 d S T P . .
C3 C 0.3333 0.6667 0.3002(6) 0.136(6) Uani 0.5 3 d S 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'
Mn Mn 0.3368 0.7283 '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'
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 91.20(4) 7_556 9_556
O1 Cr1 O1 88.80(4) . 9_556
O1 Cr1 O1 88.80(4) 7_556 2
O1 Cr1 O1 91.20(4) . 2
O1 Cr1 O1 88.80(4) 9_556 2
O1 Cr1 O1 91.20(4) 7_556 8_556
O1 Cr1 O1 88.80(4) . 8_556
O1 Cr1 O1 91.20(4) 9_556 8_556
O1 Cr1 O1 180.0 2 8_556
O1 Cr1 O1 88.80(4) 7_556 3
O1 Cr1 O1 91.20(4) . 3
O1 Cr1 O1 180.0 9_556 3
O1 Cr1 O1 91.20(4) 2 3
O1 Cr1 O1 88.80(4) 8_556 3
O2 Mn1 O2 92.78(5) 4_666 5_556
O2 Mn1 O2 88.21(7) 4_666 2_665
O2 Mn1 O2 178.65(7) 5_556 2_665
O2 Mn1 O2 86.25(6) 4_666 .
O2 Mn1 O2 88.21(7) 5_556 .
O2 Mn1 O2 92.78(5) 2_665 .
O2 Mn1 O2 92.78(5) 4_666 6_566
O2 Mn1 O2 92.78(5) 5_556 6_566
O2 Mn1 O2 86.25(6) 2_665 6_566
O2 Mn1 O2 178.65(7) . 6_566
O2 Mn1 O2 178.65(7) 4_666 3_565
O2 Mn1 O2 86.25(6) 5_556 3_565
O2 Mn1 O2 92.78(5) 2_665 3_565
O2 Mn1 O2 92.78(5) . 3_565
O2 Mn1 O2 88.21(7) 6_566 3_565
C1 O1 Cr1 126.37(9) . .
C1 O2 Mn1 126.57(10) . .
O2 C1 O1 125.00(13) . .
O2 C1 H1 117.5 . .
O1 C1 H1 117.5 . .
C3 N1 C3 73.9(7) 4_665 .
C3 N1 N1 46.2(3) 4_665 2_665
C3 N1 N1 46.2(3) . 2_665
C3 N1 N1 46.2(3) 4_665 3_565
C3 N1 N1 46.2(3) . 3_565
N1 N1 N1 60.0 2_665 3_565
O3 O3 O3 60.000(2) 3_565 2_665
O3 C2 O3 111.2(6) . 3_565
O3 C2 O3 111.2(6) . 2_665
O3 C2 O3 111.2(6) 3_565 2_665
O3 C2 C3 107.6(6) . .
O3 C2 C3 107.6(6) 3_565 .
O3 C2 C3 107.6(6) 2_665 .
N1 C3 N1 87.6(5) 2_665 3_565
N1 C3 N1 87.6(5) 2_665 .
N1 C3 N1 87.6(5) 3_565 .
N1 C3 C3 53.1(4) 2_665 4_665
N1 C3 C3 53.1(4) 3_565 4_665
N1 C3 C3 53.1(4) . 4_665
N1 C3 C2 126.9(4) 2_665 .
N1 C3 C2 126.9(4) 3_565 .
N1 C3 C2 126.9(4) . .
C3 C3 C2 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 1.9788(9) 7_556
Cr1 O1 1.9788(9) .
Cr1 O1 1.9788(9) 9_556
Cr1 O1 1.9788(9) 2
Cr1 O1 1.9788(9) 8_556
Cr1 O1 1.9788(9) 3
Mn1 O2 2.1670(10) 4_666
Mn1 O2 2.1670(10) 5_556
Mn1 O2 2.1670(10) 2_665
Mn1 O2 2.1670(10) .
Mn1 O2 2.1671(10) 6_566
Mn1 O2 2.1671(10) 3_565
O1 C1 1.2617(16) .
O2 C1 1.2288(17) .
C1 H1 0.9500 .
N1 C3 1.174(6) 4_665
N1 C3 1.174(6) .
N1 N1 1.624(9) 2_665
N1 N1 1.624(9) 3_565
O3 C2 0.963(7) .
O3 O3 1.589(12) 3_565
O3 O3 1.589(12) 2_665
C2 O3 0.963(7) 3_565
C2 O3 0.963(7) 2_665
C2 C3 1.551(11) .
C3 N1 1.174(6) 2_665
C3 N1 1.174(6) 3_565
C3 C3 1.411(16) 4_665
