#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102905.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_7102905
loop_
_publ_author_name
'Manos, Manolis J'
'Jang, Joon I'
'Ketterson, John B'
'Kanatzidis, Mercouri G'
_publ_section_title
;
 [Zn(H2O)4][Zn2Sn3Se9(MeNH2)]: a robust open framework chalcogenide
 with a large nonlinear optical response.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              972
_journal_page_last               974
_journal_paper_doi               10.1039/b712732d
_journal_year                    2008
_chemical_formula_sum            'N0.2 O0.8 Se1.8 Sn0.6 Zn0.6'
_chemical_formula_weight         268.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.735(2)
_cell_angle_beta                 110.632(2)
_cell_angle_gamma                103.174(2)
_cell_formula_units_Z            5
_cell_length_a                   7.8632(12)
_cell_length_b                   8.6162(13)
_cell_length_c                   10.2185(15)
_cell_measurement_temperature    273(2)
_cell_volume                     582.04(15)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart platform CCD diffractometer'
_diffrn_measurement_method       'profile data from ω scan and 4φ positions'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5970
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    20.282
_exptl_absorpt_correction_T_max  0.2
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             585
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(11)
_refine_ls_extinction_coef       0.0322(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                4209
_reflns_number_total             4650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712732d.txt
_cod_data_source_block           314441
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'N0.20 O0.80 Se1.80 Sn0.60 Zn0.60'
_cod_database_code               7102905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.61486(10) 0.53512(9) 0.53118(8) 0.01620(18) Uani 1 1 d . . .
Sn2 Sn 0.32517(10) 0.22058(10) 0.09362(8) 0.01674(18) Uani 1 1 d . . .
Sn3 Sn 0.75710(10) 0.65084(9) 0.22791(8) 0.01553(18) Uani 1 1 d . . .
Zn1 Zn 1.28040(19) 0.65997(18) 0.24234(16) 0.0214(3) Uani 1 1 d . . .
Zn2 Zn 0.91141(18) 0.79810(16) -0.05429(14) 0.0211(4) Uani 1 1 d . . .
Zn3 Zn 1.0837(2) 0.2424(2) 0.59990(19) 0.0310(3) Uani 1 1 d . . .
Se1 Se 1.05122(14) 0.82535(13) 0.21380(12) 0.0153(2) Uani 1 1 d . . .
Se2 Se 0.46014(17) 0.21578(14) 0.35874(12) 0.0247(3) Uani 1 1 d . . .
Se3 Se 0.73158(16) 0.49627(14) 0.77588(12) 0.0235(3) Uani 1 1 d . . .
Se4 Se 0.17285(16) -0.07315(14) -0.10997(13) 0.0229(3) Uani 1 1 d . . .
Se5 Se 0.91435(15) 0.66612(16) 0.49735(13) 0.0223(3) Uani 1 1 d . . .
Se6 Se 0.39282(17) 0.70015(16) 0.51146(13) 0.0275(3) Uani 1 1 d . . .
Se7 Se 0.61463(16) 0.33805(14) 0.04470(14) 0.0242(3) Uani 1 1 d . . .
Se8 Se 0.08498(15) 0.36623(15) 0.05728(14) 0.0289(3) Uani 1 1 d . . .
Se9 Se 0.53492(16) 0.81375(15) 0.18762(15) 0.0292(3) Uani 1 1 d . . .
O1 O 1.2802(15) 0.1175(14) 0.6285(12) 0.051(3) Uani 1 1 d . . .
O2 O 0.8585(16) 0.1133(14) 0.6331(14) 0.060(3) Uani 1 1 d . . .
O3 O 0.9852(17) 0.2436(16) 0.3884(14) 0.064(3) Uani 1 1 d . . .
O4 O 1.2233(17) 0.4840(15) 0.7611(13) 0.062(3) Uani 1 1 d . . .
N N 0.7168(15) 0.9301(14) -0.0710(12) 0.030(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
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
_geom_angle_publ_flag
Se6 Sn1 Se3 112.82(5) . . ?
Se6 Sn1 Se2 116.06(5) . . ?
Se3 Sn1 Se2 96.99(4) . . ?
Se6 Sn1 Se5 114.27(5) . . ?
Se3 Sn1 Se5 107.39(4) . . ?
Se2 Sn1 Se5 107.70(5) . . ?
Se8 Sn2 Se4 108.75(5) . . ?
Se8 Sn2 Se7 116.61(5) . . ?
Se4 Sn2 Se7 98.85(4) . . ?
Se8 Sn2 Se2 112.02(5) . . ?
Se4 Sn2 Se2 112.66(5) . . ?
Se7 Sn2 Se2 107.35(5) . . ?
Se9 Sn3 Se1 104.27(4) . . ?
Se9 Sn3 Se7 115.22(5) . . ?
Se1 Sn3 Se7 112.37(5) . . ?
Se9 Sn3 Se5 114.55(5) . . ?
Se1 Sn3 Se5 100.14(4) . . ?
Se7 Sn3 Se5 109.20(5) . . ?
Se8 Zn1 Se9 113.89(7) 1_655 1_655 ?
Se8 Zn1 Se6 116.28(7) 1_655 1_655 ?
Se9 Zn1 Se6 113.63(6) 1_655 1_655 ?
Se8 Zn1 Se1 105.60(6) 1_655 . ?
Se9 Zn1 Se1 103.86(6) 1_655 . ?
Se6 Zn1 Se1 101.51(6) 1_655 . ?
N Zn2 Se4 111.8(3) . 1_665 ?
N Zn2 Se3 108.8(3) . 1_554 ?
Se4 Zn2 Se3 111.16(7) 1_665 1_554 ?
N Zn2 Se1 105.4(3) . . ?
Se4 Zn2 Se1 109.11(6) 1_665 . ?
Se3 Zn2 Se1 110.44(6) 1_554 . ?
O4 Zn3 O3 111.8(5) . . ?
O4 Zn3 O2 109.5(5) . . ?
O3 Zn3 O2 110.8(5) . . ?
O4 Zn3 O1 107.1(5) . . ?
O3 Zn3 O1 109.7(5) . . ?
O2 Zn3 O1 107.9(4) . . ?
Zn2 Se1 Zn1 107.54(6) . . ?
Zn2 Se1 Sn3 101.79(5) . . ?
Zn1 Se1 Sn3 106.31(5) . . ?
Sn1 Se2 Sn2 103.10(5) . . ?
Zn2 Se3 Sn1 98.72(5) 1_556 . ?
Zn2 Se4 Sn2 100.45(6) 1_445 . ?
Sn3 Se5 Sn1 101.06(4) . . ?
Zn1 Se6 Sn1 99.79(5) 1_455 . ?
Sn3 Se7 Sn2 101.00(5) . . ?
Zn1 Se8 Sn2 102.40(5) 1_455 . ?
Zn1 Se9 Sn3 101.49(5) 1_455 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se6 2.4799(13) . ?
Sn1 Se3 2.4867(13) . ?
Sn1 Se2 2.5474(14) . ?
Sn1 Se5 2.5521(13) . ?
Sn2 Se8 2.4736(13) . ?
Sn2 Se4 2.4848(13) . ?
Sn2 Se7 2.5458(13) . ?
Sn2 Se2 2.5539(14) . ?
Sn3 Se9 2.4731(13) . ?
Sn3 Se1 2.5294(12) . ?
Sn3 Se7 2.5363(14) . ?
Sn3 Se5 2.5410(14) . ?
Zn1 Se8 2.4345(18) 1_655 ?
Zn1 Se9 2.4608(18) 1_655 ?
Zn1 Se6 2.4687(19) 1_655 ?
Zn1 Se1 2.5275(16) . ?
Zn2 N 2.092(10) . ?
Zn2 Se4 2.4305(18) 1_665 ?
Zn2 Se3 2.4333(18) 1_554 ?
Zn2 Se1 2.4859(17) . ?
Zn3 O4 2.019(12) . ?
Zn3 O3 2.027(11) . ?
Zn3 O2 2.054(11) . ?
Zn3 O1 2.060(10) . ?
Se3 Zn2 2.4333(18) 1_556 ?
Se4 Zn2 2.4305(18) 1_445 ?
Se6 Zn1 2.4687(19) 1_455 ?
Se8 Zn1 2.4345(18) 1_455 ?
Se9 Zn1 2.4608(18) 1_455 ?
