#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:20:38 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179477 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/74/4337492.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_4337492
loop_
_publ_author_name
'Samarasekere, Pradeep'
'Wang, Xiqu'
'Jacobson, Allan J.'
'Tapp, Joshua'
'Möller, Angela'
_publ_section_title
;
 Synthesis, crystal structures, magnetic, and thermal properties of
 divalent metal formate-formamide layered compounds.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              244
_journal_page_last               256
_journal_paper_doi               10.1021/ic402200v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C4 H8 N2 O6 Zn'
_chemical_formula_weight         245.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 116.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4455(17)
_cell_length_b                   8.1095(19)
_cell_length_c                   8.275(3)
_cell_measurement_temperature    163(2)
_cell_volume                     448.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'narrow frame'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1126
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker XPREP 2008/2'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_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)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                922
_reflns_number_total             1017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402200v_si_002.cif
_cod_data_source_block           4bZn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4337492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.0000 0.5000 0.5000 0.01503(14) Uani 1 2 d S
O2 O 0.18632(16) 0.43181(14) 0.76183(15) 0.0207(3) Uani 1 1 d .
O3 O 0.10856(17) 0.74285(14) 0.55466(14) 0.0224(3) Uani 1 1 d .
O1 O 0.2400(2) 0.4561(2) 0.43195(19) 0.0271(3) Uani 1 1 d .
N1 N 0.3908(2) 0.4125(2) 0.2528(2) 0.0363(4) Uani 1 1 d .
H1A H 0.5059 0.4410 0.3356 0.044 Uiso 1 1 calc R
H1B H 0.3787 0.3826 0.1488 0.044 Uiso 1 1 calc R
C2 C 0.2350(3) 0.4145(2) 0.2850(2) 0.0279(4) Uani 1 1 d .
H2 H 0.1125 0.3830 0.1929 0.033 Uiso 1 1 calc R
C1 C 0.2826(2) 0.2999(2) 0.7911(2) 0.0192(3) Uani 1 1 d .
H1 H 0.2732 0.2396 0.6920 0.023 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
Zn1 0.01373(19) 0.0138(2) 0.0132(2) -0.00018(7) 0.00193(14) -0.00009(8)
O2 0.0208(5) 0.0160(6) 0.0174(6) 0.0003(4) 0.0013(5) 0.0027(5)
O3 0.0253(6) 0.0183(5) 0.0148(6) -0.0006(4) 0.0008(5) -0.0048(5)
O1 0.0201(6) 0.0378(7) 0.0230(7) -0.0039(6) 0.0092(5) -0.0003(6)
N1 0.0273(8) 0.0548(11) 0.0275(8) -0.0146(8) 0.0128(7) -0.0036(8)
C2 0.0212(8) 0.0323(10) 0.0258(9) -0.0059(8) 0.0065(7) -0.0015(7)
C1 0.0207(7) 0.0159(7) 0.0174(7) -0.0006(6) 0.0051(6) 0.0002(6)
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O2 180.0 3_566 .
O2 Zn1 O3 89.51(4) 3_566 .
O2 Zn1 O3 90.49(4) . .
O2 Zn1 O3 90.49(4) 3_566 3_566
O2 Zn1 O3 89.51(4) . 3_566
O3 Zn1 O3 180.0 . 3_566
O2 Zn1 O1 91.20(5) 3_566 .
O2 Zn1 O1 88.80(5) . .
O3 Zn1 O1 85.73(5) . .
O3 Zn1 O1 94.27(5) 3_566 .
O2 Zn1 O1 88.80(5) 3_566 3_566
O2 Zn1 O1 91.20(5) . 3_566
O3 Zn1 O1 94.27(5) . 3_566
O3 Zn1 O1 85.73(5) 3_566 3_566
O1 Zn1 O1 180.0 . 3_566
C1 O2 Zn1 119.60(10) . .
C1 O3 Zn1 125.21(11) 2_556 .
C2 O1 Zn1 129.52(12) . .
O1 C2 N1 123.91(17) . .
O2 C1 O3 124.57(15) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0669(12) 3_566
Zn1 O2 2.0669(12) .
Zn1 O3 2.1009(12) .
Zn1 O3 2.1009(12) 3_566
Zn1 O1 2.1275(14) .
Zn1 O1 2.1275(14) 3_566
O2 C1 1.2507(19) .
O3 C1 1.2600(18) 2_556
O1 C2 1.247(2) .
N1 C2 1.299(2) .
C1 O3 1.2600(18) 2_546
