#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:12:39 +0100 (jue 24 de mar de 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000377.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_7000377
loop_
_publ_author_name
'He, Haiyan'
'Dai, Fangna'
'Sun, Daofeng'
_publ_section_title
;
 A new luminescent 3D metal--organic framework possessing a rare
 (3,5)-connected net which can be transformed from a 2D double layer
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              763
_journal_page_last               766
_journal_paper_doi               10.1039/b815935a
_journal_year                    2009
_chemical_formula_sum            'C12 H12 O4 Zn'
_chemical_formula_weight         285.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.185(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8130(10)
_cell_length_b                   16.3419(18)
_cell_length_c                   17.301(2)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.68
_cell_volume                     2426.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6612
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0358
_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)+(0.0473P)²+5.7185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2009
_reflns_number_total             2481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815935a.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.83593(4) 0.06787(2) 0.27519(2) 0.02344(14) Uani 1 1 d . . .
O1 O 0.9152(3) -0.04357(15) 0.28842(18) 0.0440(7) Uani 1 1 d . . .
O2 O 1.1267(3) -0.46825(15) 0.26939(17) 0.0370(6) Uani 1 1 d . . .
O3 O 0.9488(3) 0.13764(16) 0.36006(16) 0.0398(6) Uani 1 1 d . . .
O4 O 1.1764(3) 0.12223(17) 0.32597(16) 0.0433(7) Uani 1 1 d . . .
C1 C 1.0000 -0.0788(3) 0.2500 0.0305(11) Uani 1 2 d S . .
C2 C 1.0000 -0.1711(3) 0.2500 0.0285(10) Uani 1 2 d S . .
C3 C 1.0506(4) -0.2121(2) 0.3222(2) 0.0303(8) Uani 1 1 d . . .
C4 C 1.0462(4) -0.2978(2) 0.3225(2) 0.0276(7) Uani 1 1 d . . .
C5 C 1.0000 -0.3383(3) 0.2500 0.0251(10) Uani 1 2 d S . .
C6 C 1.0000 -0.4300(3) 0.2500 0.0292(10) Uani 1 2 d S . .
C7 C 1.1144(5) -0.1667(3) 0.3986(2) 0.0489(11) Uani 1 1 d . . .
H7A H 1.1430 -0.2051 0.4414 0.073 Uiso 1 1 calc R . .
H7B H 1.0364 -0.1301 0.4092 0.073 Uiso 1 1 calc R . .
H7C H 1.2046 -0.1359 0.3938 0.073 Uiso 1 1 calc R . .
C8 C 1.0861(5) -0.3441(2) 0.4001(2) 0.0404(9) Uani 1 1 d . . .
H8A H 1.1156 -0.3061 0.4432 0.061 Uiso 1 1 calc R . .
H8B H 1.1710 -0.3808 0.4000 0.061 Uiso 1 1 calc R . .
H8C H 0.9968 -0.3748 0.4065 0.061 Uiso 1 1 calc R . .
C9 C 1.0926(4) 0.1500(2) 0.3696(2) 0.0306(8) Uani 1 1 d . . .
C10 C 1.1728(4) 0.2025(2) 0.4383(2) 0.0297(7) Uani 1 1 d . . .
C11 C 1.2463(4) 0.1644(2) 0.5089(2) 0.0338(8) Uani 1 1 d . . .
C12 C 1.2414(6) 0.0724(2) 0.5169(3) 0.0571(13) Uani 1 1 d . . .
H12A H 1.2980 0.0567 0.5690 0.086 Uiso 1 1 calc R . .
H12B H 1.2881 0.0474 0.4778 0.086 Uiso 1 1 calc R . .
H12C H 1.1351 0.0548 0.5090 0.086 Uiso 1 1 calc R . .
C13 C 1.1751(4) 0.2873(2) 0.4278(2) 0.0346(8) Uani 1 1 d . . .
C14 C 1.0952(7) 0.3251(3) 0.3492(3) 0.0659(15) Uani 1 1 d . . .
H14A H 1.0477 0.2828 0.3133 0.099 Uiso 1 1 calc R . .
H14B H 1.1705 0.3538 0.3272 0.099 Uiso 1 1 calc R . .
H14C H 1.0165 0.3627 0.3574 0.099 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O2 Zn O4 103.77(11) 3_455 2_755 ?
O2 Zn O3 122.71(12) 3_455 . ?
O4 Zn O3 109.03(12) 2_755 . ?
O2 Zn O1 91.91(11) 3_455 . ?
O4 Zn O1 118.60(12) 2_755 . ?
O3 Zn O1 110.62(12) . . ?
C1 O1 Zn 127.7(3) . . ?
C6 O2 Zn 130.2(2) . 3_545 ?
C9 O3 Zn 121.4(2) . . ?
C9 O4 Zn 141.9(2) . 2_755 ?
O1 C1 O1 125.1(4) 2_755 . ?
O1 C1 C2 117.4(2) 2_755 . ?
O1 C1 C2 117.4(2) . . ?
C3 C2 C3 122.6(4) 2_755 . ?
C3 C2 C1 118.7(2) 2_755 . ?
C3 C2 C1 118.7(2) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C7 121.7(3) . . ?
C4 C3 C7 119.6(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C8 121.5(3) . . ?
C3 C4 C8 120.2(3) . . ?
C4 C5 C4 123.4(4) . 2_755 ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C6 118.3(2) 2_755 . ?
O2 C6 O2 120.3(4) 2_755 . ?
O2 C6 C5 119.9(2) 2_755 . ?
O2 C6 C5 119.9(2) . . ?
O4 C9 O3 125.2(3) . . ?
O4 C9 C10 116.5(3) . . ?
O3 C9 C10 118.3(3) . . ?
C11 C10 C13 122.7(3) . . ?
C11 C10 C9 118.6(3) . . ?
C13 C10 C9 118.6(3) . . ?
C10 C11 C13 118.9(3) . 7_756 ?
C10 C11 C12 120.6(3) . . ?
C13 C11 C12 120.6(3) 7_756 . ?
C11 C13 C10 118.4(3) 7_756 . ?
C11 C13 C14 121.3(3) 7_756 . ?
C10 C13 C14 120.3(3) . . ?
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
Zn O2 1.917(2) 3_455 ?
Zn O4 1.944(3) 2_755 ?
Zn O3 1.944(2) . ?
Zn O1 1.945(2) . ?
O1 C1 1.248(3) . ?
O2 C6 1.257(3) . ?
O2 Zn 1.917(2) 3_545 ?
O3 C9 1.257(4) . ?
O4 C9 1.256(4) . ?
O4 Zn 1.944(3) 2_755 ?
C1 O1 1.248(3) 2_755 ?
C1 C2 1.508(6) . ?
C2 C3 1.399(4) 2_755 ?
C2 C3 1.399(4) . ?
C3 C4 1.401(5) . ?
C3 C7 1.508(5) . ?
C4 C5 1.395(4) . ?
C4 C8 1.511(5) . ?
C5 C4 1.395(4) 2_755 ?
C5 C6 1.498(6) . ?
C6 O2 1.257(3) 2_755 ?
C9 C10 1.505(4) . ?
C10 C11 1.392(5) . ?
C10 C13 1.400(5) . ?
C11 C13 1.399(5) 7_756 ?
C11 C12 1.510(5) . ?
C13 C11 1.399(5) 7_756 ?
C13 C14 1.512(5) . ?
