#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509485
loop_
_publ_author_name
'Fang, Ming'
'Chang, Lixian'
'Liu, Xuhui'
'Zhao, Bin'
'Zuo, Ya'
'Chen, Zhi'
_publ_section_title
;
 Fabrication and Properties of Eight Novel Lanthanide−Organic
 Frameworks Based on 4-Hydroxypyran-2,6-dicarboxylate and
 4-Hydroxypyridine-2,6-dicarboxylate
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4006
_journal_paper_doi               10.1021/cg900146y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C7 H4 Ho O7'
_chemical_formula_weight         365.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.476(5)
_cell_length_b                   10.024(3)
_cell_length_c                   4.3060(12)
_cell_measurement_reflns_used    2778
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.92
_cell_volume                     840.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3779
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    9.426
_exptl_absorpt_correction_T_max  0.5193
_exptl_absorpt_correction_T_min  0.3975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         767
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0404
_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)+(0.0548P)²+12.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                689
_reflns_number_total             767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900146ysup8.cif
_cod_data_source_block           060808a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-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
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4509485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
Ho1 Ho 0.33754(2) 0.2500 0.55142(9) 0.01924(11) Uani 1 2 d S
C1 C 0.6387(3) 0.0123(5) -0.1443(12) 0.0087(6) Uani 1 1 d U
C2 C 0.6040(3) 0.1347(5) -0.0150(11) 0.0068(6) Uani 1 1 d U
C3 C 0.5518(2) 0.1298(5) 0.1907(12) 0.0082(11) Uani 1 1 d U
H3 H 0.5349 0.0476 0.2557 0.010 Uiso 1 1 calc R
C4 C 0.5223(4) 0.2500 0.3096(17) 0.0095(16) Uani 1 2 d S
O1 O 0.4748(3) 0.2500 0.5020(13) 0.0171(14) Uani 1 2 d S
O2 O 0.62037(18) -0.0961(4) -0.0320(8) 0.0110(6) Uani 1 1 d U
O3 O 0.6808(2) 0.0271(4) -0.3588(10) 0.0171(9) Uani 1 1 d U
O4 O 0.6294(2) 0.2500 -0.1244(12) 0.0053(6) Uani 1 2 d SU
O5 O 0.2417(3) 0.2500 0.0767(14) 0.0161(14) Uani 1 2 d S
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
Ho1 0.0286(2) 0.0129(2) 0.0163(2) 0.000 0.00043(16) 0.000
C1 0.0093(9) 0.0081(9) 0.0087(9) 0.0000(7) -0.0005(7) 0.0004(7)
C2 0.0074(9) 0.0060(9) 0.0070(9) -0.0001(7) -0.0004(7) -0.0001(7)
C3 0.012(2) 0.005(2) 0.008(2) 0.005(2) 0.0018(19) -0.0019(19)
C4 0.014(3) 0.007(3) 0.008(3) 0.000 -0.004(3) 0.000
O1 0.014(3) 0.026(3) 0.011(3) 0.000 0.005(2) 0.000
O2 0.0128(8) 0.0094(8) 0.0108(8) 0.0007(7) 0.0005(7) 0.0000(7)
O3 0.031(2) 0.0037(17) 0.0166(18) 0.0002(16) 0.0110(18) 0.0028(16)
O4 0.0060(9) 0.0045(9) 0.0055(9) 0.000 0.0003(7) 0.000
O5 0.013(2) 0.012(3) 0.024(3) 0.000 -0.010(2) 0.000
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'
Ho Ho -0.2175 4.6783 '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 Ho1 O2 76.05(12) . 4_656
O1 Ho1 O2 76.05(12) . 5_656
O2 Ho1 O2 69.45(16) 4_656 5_656
O1 Ho1 O5 127.86(17) . .
O2 Ho1 O5 140.20(10) 4_656 .
O2 Ho1 O5 140.20(10) 5_656 .
O1 Ho1 O2 69.48(12) . 5_655
O2 Ho1 O2 145.53(15) 4_656 5_655
O2 Ho1 O2 101.84(12) 5_656 5_655
O5 Ho1 O2 67.23(12) . 5_655
O1 Ho1 O2 69.48(12) . 4_655
O2 Ho1 O2 101.84(12) 4_656 4_655
O2 Ho1 O2 145.53(15) 5_656 4_655
O5 Ho1 O2 67.23(12) . 4_655
O2 Ho1 O2 65.85(15) 5_655 4_655
O2 C1 O3 125.7(5) . .
O2 C1 C2 116.1(4) . .
O3 C1 C2 118.2(5) . .
O4 C2 C3 122.6(5) . .
O4 C2 C1 114.0(4) . .
C3 C2 C1 123.4(5) . .
C2 C3 C4 120.5(5) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
O1 C4 C3 122.6(3) . 8_565
O1 C4 C3 122.6(3) . .
C3 C4 C3 114.8(6) 8_565 .
C4 O1 Ho1 142.7(5) . .
C1 O2 Ho1 135.1(3) . 5_656
C1 O2 Ho1 94.9(3) . 5_655
Ho1 O2 Ho1 101.84(12) 5_656 5_655
C2 O4 C2 118.9(5) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.681(6) .
Ho1 O2 2.708(4) 4_656
Ho1 O2 2.708(4) 5_656
Ho1 O5 2.768(6) .
Ho1 O2 2.838(4) 5_655
Ho1 O2 2.838(4) 4_655
C1 O2 1.242(6) .
C1 O3 1.244(7) .
C1 C2 1.507(7) .
C2 O4 1.343(6) .
C2 C3 1.350(7) .
C3 C4 1.430(6) .
C3 H3 0.9300 .
C4 O1 1.242(9) .
C4 C3 1.430(6) 8_565
O2 Ho1 2.708(4) 5_656
O2 Ho1 2.838(4) 5_655
O4 C2 1.343(6) 8_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 O4 174.8(5) . .
O3 C1 C2 O4 -7.7(7) . .
O2 C1 C2 C3 -5.7(7) . .
O3 C1 C2 C3 171.8(5) . .
O4 C2 C3 C4 -1.9(8) . .
C1 C2 C3 C4 178.6(5) . .
C2 C3 C4 O1 -179.1(6) . .
C2 C3 C4 C3 0.7(10) . 8_565
C3 C4 O1 Ho1 90.1(6) 8_565 .
C3 C4 O1 Ho1 -90.1(6) . .
O2 Ho1 O1 C4 -144.06(8) 4_656 .
O2 Ho1 O1 C4 144.06(8) 5_656 .
O5 Ho1 O1 C4 0.000(1) . .
O2 Ho1 O1 C4 35.48(9) 5_655 .
O2 Ho1 O1 C4 -35.48(9) 4_655 .
O3 C1 O2 Ho1 92.2(6) . 5_656
C2 C1 O2 Ho1 -90.5(5) . 5_656
O3 C1 O2 Ho1 -20.0(6) . 5_655
C2 C1 O2 Ho1 157.3(4) . 5_655
C3 C2 O4 C2 3.1(9) . 8_565
C1 C2 O4 C2 -177.4(3) . 8_565
