#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036767.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_7036767
loop_
_publ_author_name
'McCormick, Laura J.'
'Morris, Samuel A.'
'Teat, Simon J.'
'McPherson, Matthew J.'
'Slawin, Alexandra M. Z.'
'Morris, Russell E.'
_publ_section_title
;
 Coordination polymers of Zn(II) and 5-methoxy isophthalate.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17686
_journal_page_last               17695
_journal_paper_doi               10.1039/c5dt02924d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C9 H12 O8 Zn'
_chemical_formula_weight         313.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.204(16)
_cell_angle_beta                 90.766(11)
_cell_angle_gamma                102.260(11)
_cell_formula_units_Z            2
_cell_length_a                   7.708(3)
_cell_length_b                   8.505(4)
_cell_length_c                   9.689(4)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     571.6(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Rigaku Mercury2 (2x2 bin mode) SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6054
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS G. M. sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0451
_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)+(0.0225P)²+1.1249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1947
_reflns_number_total             2600
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02924d2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
O3W O -0.4608(4) 0.3179(4) 0.0694(3) 0.0294(7) Uani 1 1 d D
H5W H -0.462(6) 0.328(6) -0.020(3) 0.044 Uiso 1 1 d D
H6W H -0.557(4) 0.236(5) 0.067(5) 0.044 Uiso 1 1 d D
C1 C 0.2094(5) 0.2060(5) 0.2671(4) 0.0175(8) Uani 1 1 d .
C2 C 0.2184(5) 0.1525(5) 0.3972(4) 0.0163(8) Uani 1 1 d .
C3 C 0.1687(5) 0.2532(5) 0.5351(4) 0.0160(8) Uani 1 1 d .
H3 H 0.1293 0.3555 0.5463 0.019 Uiso 1 1 calc R
C4 C 0.1769(5) 0.2039(5) 0.6554(4) 0.0154(8) Uani 1 1 d .
C5 C 0.1187(5) 0.3112(5) 0.8017(4) 0.0173(8) Uani 1 1 d .
C6 C 0.2316(5) 0.0523(5) 0.6392(4) 0.0156(7) Uani 1 1 d .
H6 H 0.2383 0.0193 0.7221 0.019 Uiso 1 1 calc R
C7 C 0.2759(5) -0.0494(5) 0.5015(4) 0.0142(7) Uani 1 1 d .
C8 C 0.2709(5) 0.0016(5) 0.3808(4) 0.0160(8) Uani 1 1 d .
H8 H 0.3038 -0.0679 0.2870 0.019 Uiso 1 1 calc R
C9 C 0.3122(6) -0.2719(5) 0.5871(4) 0.0243(9) Uani 1 1 d .
H9A H 0.3961 -0.1911 0.6741 0.037 Uiso 1 1 calc R
H9B H 0.3421 -0.3862 0.5498 0.037 Uiso 1 1 calc R
H9C H 0.1905 -0.2843 0.6165 0.037 Uiso 1 1 calc R
O1 O 0.1564(4) 0.3440(3) 0.2913(3) 0.0232(6) Uani 1 1 d .
O2 O 0.2558(4) 0.1166(4) 0.1444(3) 0.0253(6) Uani 1 1 d .
O1W O -0.1511(4) 0.2108(4) 0.0677(3) 0.0325(7) Uani 1 1 d D
O3 O 0.0239(4) 0.4124(4) 0.7993(3) 0.0279(7) Uani 1 1 d .
O2W O 0.3586(4) 0.5864(4) 0.1745(3) 0.0245(6) Uani 1 1 d D
O4 O 0.1681(4) 0.2884(4) 0.9156(3) 0.0253(6) Uani 1 1 d .
O5 O 0.3237(4) -0.2049(3) 0.4714(3) 0.0196(6) Uani 1 1 d .
Zn1 Zn 0.09006(7) 0.39077(6) 0.11555(5) 0.01932(14) Uani 1 1 d .
H1W H -0.254(3) 0.245(5) 0.068(4) 0.029 Uiso 1 1 d D
H2W H -0.158(5) 0.110(3) -0.011(3) 0.029 Uiso 1 1 d D
H3W H 0.433(5) 0.515(4) 0.164(4) 0.029 Uiso 1 1 d D
H4W H 0.366(5) 0.657(4) 0.2712(17) 0.029 Uiso 1 1 d D
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
O2 C1 O1 124.1(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 116.2(3) . .
C8 C2 C3 119.6(3) . .
C8 C2 C1 120.4(3) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 120.0(3) . .
C3 C4 C6 120.3(3) . .
C3 C4 C5 119.3(3) . .
C6 C4 C5 120.3(3) . .
O3 C5 O4 125.9(3) . .
O3 C5 C4 117.5(3) . .
O4 C5 C4 116.7(3) . .
C7 C6 C4 119.4(3) . .
O5 C7 C6 124.2(3) . .
O5 C7 C8 115.4(3) . .
C6 C7 C8 120.4(3) . .
C2 C8 C7 120.2(3) . .
C1 O1 Zn1 117.5(2) . .
C5 O3 Zn1 156.0(3) . 2_566
C5 O4 Zn1 125.2(2) . 1_556
C7 O5 C9 117.4(3) . .
O4 Zn1 O3 130.30(11) 1_554 2_566
O4 Zn1 O1 125.19(12) 1_554 .
O3 Zn1 O1 103.50(12) 2_566 .
O4 Zn1 O1W 95.01(13) 1_554 .
O3 Zn1 O1W 92.14(13) 2_566 .
O1 Zn1 O1W 92.26(13) . .
O4 Zn1 O2W 85.94(11) 1_554 .
O3 Zn1 O2W 88.51(12) 2_566 .
O1 Zn1 O2W 85.83(11) . .
O1W Zn1 O2W 178.07(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.250(4) .
C1 O1 1.265(4) .
C1 C2 1.499(5) .
C2 C8 1.380(5) .
C2 C3 1.398(5) .
C3 C4 1.384(5) .
C4 C6 1.394(5) .
C4 C5 1.502(5) .
C5 O3 1.248(4) .
C5 O4 1.258(4) .
C6 C7 1.382(5) .
C7 O5 1.375(4) .
C7 C8 1.395(5) .
C9 O5 1.433(4) .
O1 Zn1 1.973(3) .
O1W Zn1 2.061(3) .
O3 Zn1 1.963(3) 2_566
O2W Zn1 2.273(3) .
O4 Zn1 1.963(3) 1_556
Zn1 O4 1.963(3) 1_554
Zn1 O3 1.963(3) 2_566
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
O1W H1W O3W 0.897(10) 1.831(11) 2.728(4) 179(4) .
O1W H2W O2 0.898(10) 1.850(19) 2.703(4) 158(4) 2
O2W H3W O3W 0.901(10) 1.938(15) 2.797(4) 159(3) 1_655
O2W H4W O5 0.895(10) 1.924(13) 2.804(4) 167(4) 1_565
O3W H6W O2 0.901(10) 1.907(18) 2.761(4) 158(4) 1_455
