#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:51:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046736.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_7046736
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 N4 Ni O8'
_chemical_formula_weight         356.97
_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                   7.8376(2)
_cell_length_b                   22.0576(4)
_cell_length_c                   8.5034(2)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      3.9920
_cell_volume                     1470.06(6)
_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      290.0
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21185
_diffrn_reflns_theta_full        76.53
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.817
_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            green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00073(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr.
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0278
_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)+(0.0427P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                1378
_reflns_number_total             1545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01729h2.cif
_cod_data_source_block           2Ni-290K
_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               7046736
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
Ni1 Ni 0.0000 0.0000 0.0000 0.01864(14) Uani 1 2 d S
O1 O 0.07160(13) -0.02527(5) 0.22393(12) 0.0247(2) Uani 1 1 d .
O2 O 0.25300(15) -0.01679(5) 0.42279(12) 0.0280(2) Uani 1 1 d .
O3 O 0.04656(17) 0.08877(5) 0.06603(14) 0.0328(3) Uani 1 1 d .
O4 O 0.0823(3) 0.18647(6) 0.02473(18) 0.0587(5) Uani 1 1 d .
C1 C 0.2008(2) -0.00331(6) 0.28746(17) 0.0230(3) Uani 1 1 d .
H1 H 0.2631 0.0251 0.2307 0.028 Uiso 1 1 calc R
C2 C 0.0868(3) 0.13275(8) -0.0158(2) 0.0373(4) Uani 1 1 d .
H2 H 0.1240 0.1246 -0.1175 0.045 Uiso 1 1 calc R
C3 C -0.0488(2) 0.15896(8) 0.4402(2) 0.0345(4) Uani 1 1 d .
C4 C -0.0969(4) 0.17131(10) 0.6061(2) 0.0605(7) Uani 1 1 d .
H4A H -0.2036 0.1927 0.6088 0.091 Uiso 1 1 calc R
H4B H -0.0101 0.1956 0.6550 0.091 Uiso 1 1 calc R
H4C H -0.1081 0.1337 0.6618 0.091 Uiso 1 1 calc R
N1 N -0.0776(2) 0.10541(6) 0.38278(18) 0.0388(4) Uani 1 1 d .
H1A H -0.0521 0.0976 0.2865 0.047 Uiso 1 1 calc R
H1B H -0.1223 0.0777 0.4410 0.047 Uiso 1 1 calc R
N2 N 0.0188(2) 0.20229(7) 0.3559(2) 0.0451(4) Uani 1 1 d .
H2A H 0.0456 0.1957 0.2593 0.054 Uiso 1 1 calc R
H2B H 0.0364 0.2374 0.3970 0.054 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
Ni1 0.0204(2) 0.0214(2) 0.0141(2) -0.00008(11) 0.00016(12) 0.00011(12)
O1 0.0239(5) 0.0318(5) 0.0183(5) 0.0025(4) -0.0035(4) -0.0029(4)
O2 0.0249(5) 0.0404(6) 0.0188(5) 0.0038(4) -0.0043(4) -0.0040(5)
O3 0.0494(7) 0.0242(5) 0.0249(6) -0.0013(4) 0.0015(5) -0.0033(5)
O4 0.1046(14) 0.0251(6) 0.0464(8) 0.0020(6) 0.0172(9) -0.0023(8)
C1 0.0235(7) 0.0269(7) 0.0186(6) 0.0024(5) 0.0003(6) 0.0000(5)
C2 0.0546(12) 0.0278(8) 0.0294(8) 0.0009(6) 0.0053(8) -0.0004(8)
C3 0.0435(9) 0.0308(8) 0.0293(8) -0.0009(7) -0.0005(8) 0.0009(7)
C4 0.107(2) 0.0417(10) 0.0329(10) -0.0065(8) 0.0131(11) -0.0065(12)
N1 0.0551(10) 0.0317(7) 0.0295(7) -0.0024(6) 0.0061(7) -0.0082(6)
N2 0.0712(12) 0.0285(7) 0.0355(8) -0.0013(6) 0.0062(8) -0.0074(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'
Ni Ni -3.0029 0.5091 '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 Ni1 O1 180.00(8) 5 .
O1 Ni1 O3 92.45(4) 5 .
O1 Ni1 O3 87.55(4) . .
O1 Ni1 O3 87.55(4) 5 5
O1 Ni1 O3 92.45(4) . 5
O3 Ni1 O3 180.00(6) . 5
O1 Ni1 O2 89.43(4) 5 4_455
O1 Ni1 O2 90.57(4) . 4_455
O3 Ni1 O2 84.83(5) . 4_455
O3 Ni1 O2 95.17(5) 5 4_455
O1 Ni1 O2 90.57(4) 5 8_655
O1 Ni1 O2 89.43(4) . 8_655
O3 Ni1 O2 95.17(5) . 8_655
O3 Ni1 O2 84.83(5) 5 8_655
O2 Ni1 O2 180.00(6) 4_455 8_655
C1 O1 Ni1 121.10(9) . .
C1 O2 Ni1 123.41(10) . 4
C2 O3 Ni1 129.46(11) . .
O1 C1 O2 124.74(14) . .
O1 C1 H1 117.6 . .
O2 C1 H1 117.6 . .
O4 C2 O3 126.13(17) . .
O4 C2 H2 116.9 . .
O3 C2 H2 116.9 . .
N1 C3 N2 121.97(17) . .
N1 C3 C4 118.69(17) . .
N2 C3 C4 119.34(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
Ni1 O1 2.0619(10) 5
Ni1 O1 2.0619(10) .
Ni1 O3 2.0694(11) .
Ni1 O3 2.0694(11) 5
Ni1 O2 2.0775(11) 4_455
Ni1 O2 2.0775(11) 8_655
O1 C1 1.2455(19) .
O2 C1 1.2571(18) .
O2 Ni1 2.0775(11) 4
O3 C2 1.235(2) .
O4 C2 1.235(2) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 N1 1.298(2) .
C3 N2 1.307(2) .
C3 C4 1.486(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
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 0.93 2.45 2.9757(19) 115.9 4
C4 H4C O1 0.96 2.60 3.536(2) 166.2 5_556
N1 H1A O3 0.86 2.04 2.8874(19) 169.5 .
N1 H1B O2 0.86 2.05 2.9058(18) 173.8 5_556
N2 H2A O4 0.86 2.03 2.881(2) 172.8 .
N2 H2B O4 0.86 2.03 2.886(2) 171.5 7_566
