#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:41:07 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129901.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_4129901
loop_
_publ_author_name
'Gómez-Aguirre, L Claudia'
'Pato-Doldán, Breogán'
'Mira, J.'
'Castro-García, Socorro'
'Señarís-Rodríguez, María Antonia'
'Sánchez-Andújar, Manuel'
'Singleton, John'
'Zapf, Vivien S.'
_publ_section_title
;
 Magnetic Ordering-Induced Multiferroic Behavior in [CH3NH3][Co(HCOO)3]
 Metal-Organic Framework.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1122
_journal_page_last               1125
_journal_paper_doi               10.1021/jacs.5b11688
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C3 H3 Co O6, C H6 N'
_chemical_formula_sum            'C4 H9 Co N O6'
_chemical_formula_weight         226.05
_chemical_name_systematic
'Poly[methylammonium tris(mu!2$-formato-k2O:O')cobalt(II)]'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2499(4)
_cell_length_b                   11.6336(6)
_cell_length_c                   8.1398(4)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.400
_cell_measurement_theta_min      7.005
_cell_volume                     781.23(7)
_computing_cell_refinement
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_collection
'Apex2, Bruker Instrument Service v2010, 1-2'.'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII 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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7244
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0374
_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)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                781
_reflns_number_total             979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b11688_si_001.cif
_cod_data_source_block           Methylammonium_Cobalt_Formate
_cod_database_code               4129901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
N1 N 0.5847(4) 0.7500 0.0301(4) 0.0162(6) Uani 1 2 d S
C3 C 0.4138(5) 0.7500 -0.0260(5) 0.0213(8) Uani 1 2 d S
H3 H 0.638(5) 0.693(3) -0.009(3) 0.027(9) Uiso 1 1 d .
H1 H 0.366(4) 0.690(3) 0.016(3) 0.025(9) Uiso 1 1 d .
H4 H 0.592(5) 0.7500 0.147(5) 0.027(11) Uiso 1 2 d S
H2 H 0.417(6) 0.7500 -0.144(6) 0.042(13) Uiso 1 2 d S
H6 H 0.229(4) 0.534(3) 0.272(4) 0.036(9) Uiso 1 1 d .
H5 H 0.498(4) 0.7500 0.581(6) 0.025(12) Uiso 1 2 d S
Co1 Co 0.5000 0.5000 0.5000 0.0121(2) Uani 1 2 d S
C2 C 0.5100(3) 0.7500 0.4433(5) 0.0155(8) Uani 1 2 d S
O1 O 0.40398(16) 0.42935(14) 0.28636(18) 0.0164(4) Uani 1 1 d .
O2 O 0.22749(16) 0.44015(15) 0.08155(18) 0.0151(4) Uani 1 1 d .
O3 O 0.52529(18) 0.65525(15) 0.37228(18) 0.0156(4) Uani 1 1 d .
C1 C 0.2795(3) 0.4696(2) 0.2213(3) 0.0156(5) Uani 1 1 d .
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
N1 0.0113(14) 0.0305(18) 0.0067(13) 0.000 0.0009(10) 0.000
C3 0.0110(17) 0.033(2) 0.0196(19) 0.000 0.0016(13) 0.000
Co1 0.0062(3) 0.0236(4) 0.0065(3) 0.00013(16) -0.00001(12) 0.00309(15)
C2 0.0051(14) 0.029(2) 0.0122(19) 0.000 -0.0005(10) 0.000
O1 0.0095(7) 0.0320(10) 0.0077(8) -0.0008(7) -0.0032(5) 0.0053(6)
O2 0.0072(7) 0.0304(9) 0.0077(8) -0.0001(6) -0.0016(5) 0.0024(6)
O3 0.0107(7) 0.0281(10) 0.0081(8) 0.0007(7) 0.0006(5) 0.0029(7)
C1 0.0091(9) 0.0285(13) 0.0094(11) 0.0014(10) 0.0007(8) 0.0023(9)
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'
Co Co 0.3494 0.9721 '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 Co1 O1 180.0 5_666 .
O1 Co1 O3 92.08(6) 5_666 .
O1 Co1 O3 87.92(6) . .
O1 Co1 O3 87.92(6) 5_666 5_666
O1 Co1 O3 92.08(6) . 5_666
O3 Co1 O3 180.0 . 5_666
O1 Co1 O2 93.13(6) 5_666 6_656
O1 Co1 O2 86.86(6) . 6_656
O3 Co1 O2 92.28(6) . 6_656
O3 Co1 O2 87.72(6) 5_666 6_656
O1 Co1 O2 86.87(6) 5_666 2_565
O1 Co1 O2 93.14(6) . 2_565
O3 Co1 O2 87.72(6) . 2_565
O3 Co1 O2 92.28(6) 5_666 2_565
O2 Co1 O2 180.0 6_656 2_565
O3 C2 O3 123.5(3) 7_575 .
C1 O1 Co1 121.35(15) . .
C1 O2 Co1 119.74(14) . 2_564
C2 O3 Co1 121.36(18) . .
O1 C1 O2 124.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.481(6) .
Co1 O1 2.0802(15) 5_666
Co1 O1 2.0802(15) .
Co1 O3 2.0943(17) .
Co1 O3 2.0944(17) 5_666
Co1 O2 2.1089(14) 6_656
Co1 O2 2.1089(14) 2_565
C2 O3 1.251(3) 7_575
C2 O3 1.251(3) .
O1 C1 1.247(3) .
O2 C1 1.263(3) .
O2 Co1 2.1089(14) 2_564
