#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:11:36 +0100 (lun 21 de mar de 2016) $
#$Revision: 178772 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102682.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_4102682
loop_
_publ_author_name
'Guan-Cheng Xu'
'Xiao-Ming Ma'
'Li Zhang'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
 Disorder-Order Ferroelectric Transition in the Metal Formate Framework of
 [NH4][Zn(HCOO)3]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9588
_journal_page_last               9590
_journal_paper_doi               10.1021/ja104263m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C3 H7 N O6 Zn'
_chemical_formula_weight         218.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   difmap
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.3084(2)
_cell_length_b                   7.3084(2)
_cell_length_c                   8.1705(3)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      3.395
_cell_volume                     377.94(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_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, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6989
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       1.03(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0191
_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)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                316
_reflns_number_total             341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104263m_si_003.cif
_cod_data_source_block           1-at-290K
_cod_database_code               4102682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.6667 0.3333 0.7500 0.0216(2) Uani 1 6 d S
N1 N 1.0000 0.0000 0.7500 0.0620(14) Uani 1 6 d S
O1 O 0.88983(17) 0.30555(17) 0.89488(13) 0.0316(3) Uani 1 1 d .
C1 C 1.0000 0.4377(4) 1.0000 0.0351(6) Uani 1 2 d S
H1 H 1.0000 0.570(4) 1.0000 0.047(8) Uiso 1 2 d S
H2 H 0.977(6) 0.109(5) 0.826(3) 0.087(13) Uiso 0.67 1 d P
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 0.0236(3) 0.0236(3) 0.0178(3) 0.000 0.000 0.01178(13)
N1 0.0387(13) 0.0387(13) 0.109(5) 0.000 0.000 0.0193(6)
O1 0.0340(7) 0.0352(7) 0.0286(6) -0.0083(6) -0.0118(5) 0.0197(6)
C1 0.0363(13) 0.0289(8) 0.0427(14) -0.0098(7) -0.0195(13) 0.0181(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
O1 Zn1 O1 82.07(6) 10_666 .
O1 Zn1 O1 95.74(6) 10_666 3_665
O1 Zn1 O1 91.49(4) . 3_665
O1 Zn1 O1 91.49(4) 10_666 12_556
O1 Zn1 O1 95.74(6) . 12_556
O1 Zn1 O1 170.42(6) 3_665 12_556
O1 Zn1 O1 91.49(4) 10_666 11_656
O1 Zn1 O1 170.42(6) . 11_656
O1 Zn1 O1 82.07(6) 3_665 11_656
O1 Zn1 O1 91.49(4) 12_556 11_656
O1 Zn1 O1 170.42(6) 10_666 2_655
O1 Zn1 O1 91.49(4) . 2_655
O1 Zn1 O1 91.49(4) 3_665 2_655
O1 Zn1 O1 82.07(6) 12_556 2_655
O1 Zn1 O1 95.74(6) 11_656 2_655
C1 O1 Zn1 123.11(13) . .
O1 C1 O1 126.0(2) . 9_767
O1 C1 H1 116.98(12) . .
O1 C1 H1 116.98(13) 9_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.1056(11) 10_666
Zn1 O1 2.1056(11) .
Zn1 O1 2.1056(11) 3_665
Zn1 O1 2.1056(11) 12_556
Zn1 O1 2.1056(11) 11_656
Zn1 O1 2.1056(11) 2_655
N1 H2 1.08(2) .
O1 C1 1.2414(17) .
C1 O1 1.2414(17) 9_767
C1 H1 0.97(3) .
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
N1 H2 O1 1.08(2) 1.93(3) 2.9723(10) 161(2) .
C1 H1 O1 0.97(3) 2.443(16) 3.044(2) 120.0(6) 2_655
