#------------------------------------------------------------------------------
#$Date: 2017-01-12 00:44:32 +0100 (jue 12 de ene de 2017) $
#$Revision: 190414 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/27/4002700.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_4002700
loop_
_publ_author_name
'Song, Yunxia'
'Luo, Min'
'Lin, Chensheng'
'Ye, Ning'
_publ_section_title
;
 Structural Modulation of Nitrate Group with Cations to Affect SHG
 Responses in RE(OH)2NO3 (RE = La, Y, and Gd): New Polar Materials with
 Large NLO Effect after Adjusting pH Values of Reaction Systems
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.6b05119
_journal_year                    2017
_chemical_formula_sum            'Gd H2 N O5'
_chemical_formula_weight         253.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.919(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.355(6)
_cell_length_b                   3.723(3)
_cell_length_c                   7.749(7)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4508
_cell_measurement_theta_min      3.2293
_cell_volume                     182.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1313
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    18.115
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    4.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.102
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(6)
_refine_ls_extinction_coef       0.035(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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         748
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0205
_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)+(0.0269P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                709
_reflns_number_total             748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b05119_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4002700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Gd1 Gd 0.26308(4) -0.1497 0.59143(3) 0.00649(16) Uani 1 1 d .
O1 O 0.1215(7) 0.354(6) 0.4251(5) 0.0074(8) Uani 1 1 d U
O3 O 0.1290(8) 0.329(6) 0.7862(6) 0.0105(16) Uani 1 1 d U
O2 O 0.5200(6) 0.360(3) 0.6403(5) 0.0067(9) Uani 1 1 d .
O5 O 0.1896(9) 0.352(6) 1.0681(7) 0.0237(13) Uani 1 1 d U
O4 O 0.3471(10) -0.0386(16) 0.9158(9) 0.0192(15) Uani 1 1 d .
H1 H 0.1739 0.3479 0.3203 0.023 Uiso 1 1 d R
H2 H 0.5838 0.3490 0.7533 0.023 Uiso 1 1 d R
N1 N 0.2231(11) 0.220(2) 0.9272(9) 0.0115(16) 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
Gd1 0.0054(2) 0.00747(19) 0.0072(2) -0.0005(4) 0.00314(13) 0.0004(4)
O1 0.0071(11) 0.0081(11) 0.0074(11) -0.0001(10) 0.0023(9) 0.0001(10)
O3 0.011(2) 0.014(4) 0.007(2) -0.006(5) 0.0008(18) -0.007(4)
O2 0.005(2) 0.012(2) 0.003(2) -0.003(7) -0.0003(17) 0.000(7)
O5 0.026(3) 0.037(3) 0.010(3) -0.013(7) 0.010(2) -0.009(8)
O4 0.016(3) 0.016(3) 0.026(4) 0.005(2) 0.002(3) 0.000(2)
N1 0.015(4) 0.015(3) 0.005(4) 0.001(2) 0.002(3) -0.003(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O1 103.02(18) 1_545 .
O1 Gd1 O2 79.6(3) 1_545 2_646
O1 Gd1 O2 78.2(3) . 2_646
O1 Gd1 O1 70.3(3) 1_545 2_546
O1 Gd1 O1 69.9(3) . 2_546
O2 Gd1 O1 128.81(14) 2_646 2_546
O1 Gd1 O2 72.9(4) 1_545 1_545
O1 Gd1 O2 150.40(18) . 1_545
O2 Gd1 O2 72.2(2) 2_646 1_545
O1 Gd1 O2 131.3(6) 2_546 1_545
O1 Gd1 O2 150.75(16) 1_545 .
O1 Gd1 O2 71.5(4) . .
O2 Gd1 O2 71.2(2) 2_646 .
O1 Gd1 O2 129.5(6) 2_546 .
O2 Gd1 O2 97.54(16) 1_545 .
O1 Gd1 O4 133.4(3) 1_545 .
O1 Gd1 O4 115.3(4) . .
O2 Gd1 O4 131.98(18) 2_646 .
O1 Gd1 O4 98.13(19) 2_546 .
O2 Gd1 O4 84.92(17) 1_545 .
O2 Gd1 O4 70.81(17) . .
O1 Gd1 O3 137.4(3) 1_545 .
O1 Gd1 O3 68.9(3) . .
O2 Gd1 O3 134.2(5) 2_646 .
O1 Gd1 O3 67.8(5) 2_546 .
O2 Gd1 O3 134.0(2) 1_545 .
O2 Gd1 O3 68.8(3) . .
O4 Gd1 O3 49.1(3) . .
O1 Gd1 O3 67.2(3) 1_545 1_545
O1 Gd1 O3 138.9(3) . 1_545
O2 Gd1 O3 133.6(4) 2_646 1_545
O1 Gd1 O3 69.3(6) 2_546 1_545
O2 Gd1 O3 67.8(3) 1_545 1_545
O2 Gd1 O3 135.6(2) . 1_545
O4 Gd1 O3 66.5(3) . 1_545
O3 Gd1 O3 91.22(16) . 1_545
O1 Gd1 N1 140.2(2) 1_545 .
O1 Gd1 N1 92.4(3) . .
O2 Gd1 N1 139.9(3) 2_646 .
O1 Gd1 N1 81.5(3) 2_546 .
O2 Gd1 N1 109.55(19) 1_545 .
O2 Gd1 N1 68.92(18) . .
O4 Gd1 N1 24.6(2) . .
O3 Gd1 N1 24.5(3) . .
O3 Gd1 N1 77.0(3) 1_545 .
O1 Gd1 Gd1 141.3(4) 1_545 1_565
O1 Gd1 Gd1 38.3(4) . 1_565
O2 Gd1 Gd1 89.1(3) 2_646 1_565
O1 Gd1 Gd1 89.7(6) 2_546 1_565
O2 Gd1 Gd1 138.2(2) 1_545 1_565
O2 Gd1 Gd1 40.66(19) . 1_565
O4 Gd1 Gd1 80.63(13) . 1_565
O3 Gd1 Gd1 45.6(3) . 1_565
O3 Gd1 Gd1 136.8(3) 1_545 1_565
N1 Gd1 Gd1 62.50(15) . 1_565
O1 Gd1 Gd1 38.7(4) 1_545 1_545
O1 Gd1 Gd1 141.7(4) . 1_545
O2 Gd1 Gd1 90.9(3) 2_646 1_545
O1 Gd1 Gd1 90.3(6) 2_546 1_545
O2 Gd1 Gd1 41.8(2) 1_545 1_545
O2 Gd1 Gd1 139.34(19) . 1_545
O4 Gd1 Gd1 99.37(13) . 1_545
O3 Gd1 Gd1 134.4(3) . 1_545
O3 Gd1 Gd1 43.2(3) 1_545 1_545
N1 Gd1 Gd1 117.50(15) . 1_545
Gd1 Gd1 Gd1 180.000(16) 1_565 1_545
Gd1 O1 Gd1 103.02(18) 1_565 .
Gd1 O1 Gd1 110.3(6) 1_565 2_556
Gd1 O1 Gd1 109.5(6) . 2_556
N1 O3 Gd1 97.6(10) . .
N1 O3 Gd1 125.5(8) . 1_565
Gd1 O3 Gd1 91.22(16) . 1_565
Gd1 O2 Gd1 109.3(3) 2_656 1_565
Gd1 O2 Gd1 107.4(3) 2_656 .
Gd1 O2 Gd1 97.54(16) 1_565 .
N1 O4 Gd1 97.8(5) . .
O5 N1 O3 121.8(11) . .
O5 N1 O4 122.8(10) . .
O3 N1 O4 115.3(9) . .
O5 N1 Gd1 173.7(9) . .
O3 N1 Gd1 57.9(8) . .
O4 N1 Gd1 57.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.367(19) 1_545
Gd1 O1 2.389(19) .
Gd1 O2 2.392(4) 2_646
Gd1 O1 2.432(5) 2_546
Gd1 O2 2.447(9) 1_545
Gd1 O2 2.503(10) .
Gd1 O4 2.540(7) .
Gd1 O3 2.548(15) .
Gd1 O3 2.661(16) 1_545
Gd1 N1 2.981(8) .
Gd1 Gd1 3.723(3) 1_565
Gd1 Gd1 3.723(3) 1_545
O1 Gd1 2.367(19) 1_565
O1 Gd1 2.432(5) 2_556
O3 N1 1.248(11) .
O3 Gd1 2.661(16) 1_565
O2 Gd1 2.392(4) 2_656
O2 Gd1 2.447(9) 1_565
O5 N1 1.238(12) .
O4 N1 1.254(10) .
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
O1 H1 O5 0.91 1.97 2.852(7) 161.6 1_554
O2 H2 O5 0.92 2.65 3.294(17) 127.9 2_657
O2 H2 O4 0.92 2.58 3.462(8) 160.0 2_657
