#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:51:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046742.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_7046742
loop_
_publ_author_name
'Liu, Shu'
'Wang, Bing-Wu'
'Wang, Zhe-Ming'
'Gao, Song'
_publ_section_title
;
 Magnetic layered perovskites of
 [CH₃C(NH₂)₂]₂[M(HCOO)₄]
 (M = Co²⁺ and Ni²⁺): synthesis, structures and
 properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11925
_journal_page_last               11933
_journal_paper_doi               10.1039/c8dt01729h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C8 H18 Co N4 O8'
_chemical_formula_weight         357.19
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8547(2)
_cell_length_b                   22.0887(6)
_cell_length_c                   8.5717(2)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      76.3160
_cell_measurement_theta_min      5.9880
_cell_volume                     1487.19(7)
_computing_cell_refinement
'CrysAlisPro (Rigaku Oxford Diffraction, 2017)'
_computing_data_collection
'CrysAlisPro (Rigaku Oxford Diffraction, 2017)'
_computing_data_reduction
'CrysAlisPro (Rigaku Oxford Diffraction, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20949
_diffrn_reflns_theta_full        76.45
_diffrn_reflns_theta_max         76.45
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.482
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr.
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0256
_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)+(0.0368P)²+0.9071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1340
_reflns_number_total             1544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01729h2.cif
_cod_data_source_block           1Co-220K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046733--7046752.cif.
;
_cod_original_sg_symbol_H-M      'P ccn'
_cod_database_code               7046742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.0000 0.0000 0.01534(12) Uani 1 2 d S
O1 O 0.06828(13) -0.02593(5) 0.22779(12) 0.0216(2) Uani 1 1 d .
O2 O 0.24955(14) -0.01722(5) 0.42550(13) 0.0243(2) Uani 1 1 d .
O3 O 0.04878(17) 0.08966(5) 0.06755(14) 0.0276(3) Uani 1 1 d .
O4 O 0.0794(3) 0.18782(6) 0.02738(17) 0.0484(4) Uani 1 1 d .
C1 C 0.1965(2) -0.00354(7) 0.29162(18) 0.0201(3) Uani 1 1 d .
H1 H 0.2580 0.0257 0.2354 0.024 Uiso 1 1 calc R
C2 C 0.0863(3) 0.13423(8) -0.0142(2) 0.0309(4) Uani 1 1 d .
H2 H 0.1231 0.1265 -0.1167 0.037 Uiso 1 1 calc R
C3 C -0.0491(2) 0.15884(8) 0.4395(2) 0.0286(4) Uani 1 1 d .
C4 C -0.0972(4) 0.17084(10) 0.6046(2) 0.0483(6) Uani 1 1 d .
H4A H -0.2078 0.1903 0.6078 0.072 Uiso 1 1 calc R
H4B H -0.0130 0.1971 0.6521 0.072 Uiso 1 1 calc R
H4C H -0.1020 0.1329 0.6614 0.072 Uiso 1 1 calc R
N1 N -0.0781(2) 0.10545(6) 0.38109(17) 0.0312(3) Uani 1 1 d .
H1A H -0.0524 0.0979 0.2843 0.037 Uiso 1 1 calc R
H1B H -0.1232 0.0773 0.4388 0.037 Uiso 1 1 calc R
N2 N 0.0186(2) 0.20241(7) 0.3564(2) 0.0371(4) Uani 1 1 d .
H2A H 0.0455 0.1960 0.2593 0.045 Uiso 1 1 calc R
H2B H 0.0367 0.2377 0.3983 0.045 Uiso 1 1 calc R
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
Co1 0.01660(19) 0.0177(2) 0.01168(18) -0.00025(12) 0.00035(12) 0.00015(12)
O1 0.0202(5) 0.0285(6) 0.0160(5) 0.0021(4) -0.0033(4) -0.0016(4)
O2 0.0212(5) 0.0349(6) 0.0170(5) 0.0034(4) -0.0035(4) -0.0034(5)
O3 0.0408(6) 0.0206(6) 0.0215(6) -0.0006(4) 0.0014(5) -0.0024(5)
O4 0.0879(12) 0.0210(7) 0.0364(7) 0.0011(6) 0.0146(8) -0.0011(7)
C1 0.0190(7) 0.0234(8) 0.0179(7) 0.0016(6) -0.0007(6) -0.0005(5)
C2 0.0440(10) 0.0246(9) 0.0240(8) 0.0012(6) 0.0034(7) -0.0001(8)
C3 0.0352(9) 0.0264(9) 0.0243(8) 0.0000(7) -0.0014(7) 0.0016(7)
C4 0.0838(17) 0.0343(11) 0.0268(10) -0.0049(7) 0.0102(10) -0.0039(11)
N1 0.0440(9) 0.0251(8) 0.0244(7) -0.0021(6) 0.0050(6) -0.0055(6)
N2 0.0589(10) 0.0241(8) 0.0284(8) -0.0020(6) 0.0061(7) -0.0062(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O3 Co1 O3 180.00(2) . 5
O3 Co1 O2 85.20(5) . 4_455
O3 Co1 O2 94.80(5) 5 4_455
O3 Co1 O2 94.80(5) . 8_655
O3 Co1 O2 85.20(5) 5 8_655
O2 Co1 O2 180.00(9) 4_455 8_655
O3 Co1 O1 92.62(4) . 5
O3 Co1 O1 87.38(4) 5 5
O2 Co1 O1 89.66(4) 4_455 5
O2 Co1 O1 90.34(4) 8_655 5
O3 Co1 O1 87.38(4) . .
O3 Co1 O1 92.62(4) 5 .
O2 Co1 O1 90.34(4) 4_455 .
O2 Co1 O1 89.66(4) 8_655 .
O1 Co1 O1 180.00(6) 5 .
C1 O1 Co1 120.29(10) . .
C1 O2 Co1 122.92(10) . 4
C2 O3 Co1 129.39(11) . .
O1 C1 O2 124.88(15) . .
O1 C1 H1 117.6 . .
O2 C1 H1 117.6 . .
O4 C2 O3 125.74(17) . .
O4 C2 H2 117.1 . .
O3 C2 H2 117.1 . .
N1 C3 N2 121.84(17) . .
N1 C3 C4 118.88(17) . .
N2 C3 C4 119.27(17) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 N1 H1A 120.0 . .
C3 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C3 N2 H2A 120.0 . .
C3 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0986(11) .
Co1 O3 2.0986(11) 5
Co1 O2 2.1030(11) 4_455
Co1 O2 2.1030(11) 8_655
Co1 O1 2.1043(10) 5
Co1 O1 2.1043(10) .
O1 C1 1.2485(19) .
O2 C1 1.2577(19) .
O2 Co1 2.1030(11) 4
O3 C2 1.244(2) .
O4 C2 1.237(2) .
C1 H1 0.9400 .
C2 H2 0.9400 .
C3 N1 1.301(2) .
C3 N2 1.310(2) .
C3 C4 1.488(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
N1 H1A 0.8700 .
N1 H1B 0.8700 .
N2 H2A 0.8700 .
N2 H2B 0.8700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O1 0.94 2.46 2.9964(19) 116.4 4
C4 H4C O1 0.97 2.56 3.516(2) 168.4 5_556
N1 H1A O3 0.87 2.03 2.8875(19) 168.9 .
N1 H1B O2 0.87 2.02 2.8913(18) 174.2 5_556
N2 H2A O4 0.87 2.01 2.879(2) 172.2 .
N2 H2B O4 0.87 2.01 2.873(2) 170.9 7_566
