#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029441.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_7029441
loop_
_publ_author_name
'Wei, Xiao-Hua'
'Yang, Lin-Yan'
'Liao, Sheng-Yun'
'Zhang, Ming'
'Tian, Jin-Lei'
'Du, Pei-Yao'
'Gu, Wen'
'Liu, Xin'
_publ_section_title
;
 A series of rare earth complexes with novel non-interpenetrating 3D
 networks: synthesis, structures, magnetic and optical properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5793
_journal_page_last               5800
_journal_paper_doi               10.1039/c3dt53112k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C21 H13 Ho O9.5'
_chemical_formula_weight         588.23
_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                 112.872(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.66(3)
_cell_length_b                   9.249(8)
_cell_length_c                   16.298(14)
_cell_measurement_reflns_used    5750
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.5
_cell_volume                     4119(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      386(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13528
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.918
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          1.199
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                2625
_reflns_number_total             3634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53112k.txt
_cod_data_source_block           shelx2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4120(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029441
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
O15 O 0.50387(19) 0.8945(5) 0.6428(4) 0.0078(12) Uani 1 1 d .
O5 O 0.4568(3) 0.0539(16) 0.8884(8) 0.101(5) Uani 1 1 d .
O6 O 0.4441(3) 0.2479(19) 0.9563(8) 0.109(5) Uani 1 1 d .
O2 O 0.0593(3) 0.4936(14) 0.4427(9) 0.095(4) Uani 1 1 d .
O1 O 0.0560(3) 0.3074(15) 0.5228(9) 0.100(5) Uani 1 1 d .
C1 C 0.0787(5) 0.3867(17) 0.4955(11) 0.075(5) Uani 1 1 d .
O7 O 0.4331(3) 0.7757(12) 0.7752(6) 0.064(3) Uani 1 1 d .
Ho1 Ho 0.50290(2) 0.83762(12) 0.59505(7) 0.0867(5) Uani 1 1 d .
O3 O 0.2295(2) 0.1408(7) 0.6717(5) 0.0359(16) Uani 1 1 d .
C4 C 0.3387(4) 0.6697(12) 0.6799(8) 0.043(3) Uani 1 1 d .
H4 H 0.3471 0.6923 0.7397 0.052 Uiso 1 1 calc R
C5 C 0.3776(4) 0.1606(15) 0.8305(8) 0.058(3) Uani 1 1 d .
C6 C 0.2333(4) 0.3385(10) 0.5769(7) 0.037(2) Uani 1 1 d .
H6 H 0.2668 0.3256 0.5938 0.044 Uiso 1 1 calc R
C7 C 0.2798(4) 0.1550(12) 0.7233(7) 0.036(2) Uani 1 1 d .
O4 O 0.2334(2) 0.5426(8) 0.4860(4) 0.0380(17) Uani 1 1 d .
C8 C 0.4245(4) 0.7413(14) 0.6968(9) 0.054(3) Uani 1 1 d .
C9 C 0.3077(4) 0.0337(11) 0.7249(7) 0.040(2) Uani 1 1 d .
H9 H 0.2938 -0.0476 0.6908 0.048 Uiso 1 1 calc R
O8 O 0.4537(3) 0.7375(12) 0.6572(6) 0.068(3) Uani 1 1 d .
C10 C 0.3744(4) 0.6850(12) 0.6424(8) 0.044(3) Uani 1 1 d .
C11 C 0.2805(4) 0.5815(11) 0.5404(6) 0.037(2) Uani 1 1 d .
C12 C 0.2916(4) 0.6220(11) 0.6302(7) 0.038(2) Uani 1 1 d .
H12 H 0.2681 0.6167 0.6547 0.046 Uiso 1 1 calc R
C13 C 0.1593(4) 0.4633(13) 0.4902(7) 0.045(3) Uani 1 1 d .
H13 H 0.1433 0.5367 0.4505 0.054 Uiso 1 1 calc R
C14 C 0.2072(3) 0.2481(10) 0.6102(6) 0.030(2) Uani 1 1 d .
C15 C 0.3596(4) 0.6495(13) 0.5514(8) 0.049(3) Uani 1 1 d .
H15 H 0.3816 0.6605 0.5239 0.059 Uiso 1 1 calc R
C16 C 0.1332(4) 0.3703(15) 0.5208(9) 0.060(4) Uani 1 1 d .
C17 C 0.2095(4) 0.4469(11) 0.5188(6) 0.036(2) Uani 1 1 d .
C18 C 0.3586(4) 0.0384(14) 0.7811(8) 0.054(3) Uani 1 1 d .
H18 H 0.3787 -0.0404 0.7842 0.064 Uiso 1 1 calc R
C20 C 0.1571(4) 0.2594(12) 0.5819(7) 0.040(2) Uani 1 1 d .
H20 H 0.1395 0.1958 0.6023 0.048 Uiso 1 1 calc R
C21 C 0.3492(4) 0.2776(14) 0.8269(7) 0.046(3) Uani 1 1 d .
H21 H 0.3630 0.3593 0.8606 0.056 Uiso 1 1 calc R
C22 C 0.2991(4) 0.2760(12) 0.7726(7) 0.039(2) Uani 1 1 d .
H22 H 0.2794 0.3555 0.7702 0.046 Uiso 1 1 calc R
C23 C 0.4299(5) 0.1529(18) 0.8956(9) 0.071(5) Uani 1 1 d .
C24 C 0.3140(4) 0.5998(13) 0.5033(7) 0.043(2) Uani 1 1 d .
H24 H 0.3054 0.5776 0.4435 0.052 Uiso 1 1 calc R
O11 O 0.5141(4) 0.5682(18) 0.5880(7) 0.102(4) 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
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'
Ho Ho -0.2175 4.6783 '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'
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
C23 O5 Ho1 162.1(14) . 2_646
C23 O6 Ho1 114.1(13) . 6_566
C1 O2 Ho1 143.0(11) . 7_566
C1 O1 Ho1 135.1(14) . 3_445
O1 C1 O2 123.3(13) . .
O1 C1 C16 122.4(11) . .
O2 C1 C16 114.3(13) . .
C8 O7 Ho1 140.8(8) . 2_656
O8 Ho1 O5 134.4(5) . 2_666
O8 Ho1 O7 86.1(3) . 2_656
O5 Ho1 O7 84.4(4) 2_666 2_656
O8 Ho1 O2 79.0(4) . 7_566
O5 Ho1 O2 76.6(4) 2_666 7_566
O7 Ho1 O2 134.6(5) 2_656 7_566
O8 Ho1 O1 149.0(5) . 3
O5 Ho1 O1 74.9(5) 2_666 3
O7 Ho1 O1 87.5(4) 2_656 3
O2 Ho1 O1 125.1(4) 7_566 3
O8 Ho1 O6 85.9(4) . 6_565
O5 Ho1 O6 123.7(4) 2_666 6_565
O7 Ho1 O6 145.7(5) 2_656 6_565
O2 Ho1 O6 76.0(5) 7_566 6_565
O1 Ho1 O6 82.5(4) 3 6_565
O8 Ho1 O11 74.7(4) . .
O5 Ho1 O11 142.7(4) 2_666 .
O7 Ho1 O11 73.7(4) 2_656 .
O2 Ho1 O11 139.5(4) 7_566 .
O1 Ho1 O11 74.4(5) 3 .
O6 Ho1 O11 72.0(5) 6_565 .
C14 O3 C7 117.7(8) . .
C12 C4 C10 122.0(11) . .
C21 C5 C18 121.6(11) . .
C21 C5 C23 121.4(12) . .
C18 C5 C23 116.7(12) . .
C17 C6 C14 119.7(10) . .
C22 C7 C9 122.8(10) . .
C22 C7 O3 122.1(10) . .
C9 C7 O3 114.9(9) . .
C17 O4 C11 117.8(7) . .
O7 C8 O8 128.6(11) . .
O7 C8 C10 117.3(12) . .
O8 C8 C10 114.0(12) . .
C7 C9 C18 117.4(10) . .
C8 O8 Ho1 154.3(10) . .
C15 C10 C4 116.6(10) . .
C15 C10 C8 122.5(11) . .
C4 C10 C8 120.9(11) . .
C24 C11 O4 118.7(9) . .
C24 C11 C12 120.6(9) . .
O4 C11 C12 120.1(10) . .
C4 C12 C11 117.7(11) . .
C16 C13 C17 119.5(10) . .
C20 C14 O3 116.6(8) . .
C20 C14 C6 121.1(9) . .
O3 C14 C6 122.2(9) . .
C24 C15 C10 121.4(12) . .
C13 C16 C20 120.8(11) . .
C13 C16 C1 122.1(11) . .
C20 C16 C1 117.1(11) . .
O4 C17 C6 122.5(9) . .
O4 C17 C13 116.7(9) . .
C6 C17 C13 120.7(10) . .
C5 C18 C9 119.4(11) . .
C14 C20 C16 118.1(10) . .
C5 C21 C22 120.4(11) . .
C7 C22 C21 118.5(10) . .
O5 C23 O6 123.5(13) . .
O5 C23 C5 119.4(11) . .
O6 C23 C5 117.1(14) . .
C15 C24 C11 121.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C23 1.249(19) .
O5 Ho1 2.292(14) 2_646
O6 C23 1.267(18) .
O6 Ho1 2.391(14) 6_566
O2 C1 1.291(16) .
O2 Ho1 2.310(11) 7_566
O1 C1 1.193(18) .
O1 Ho1 2.320(14) 3_445
C1 C16 1.512(17) .
O7 C8 1.243(17) .
O7 Ho1 2.299(8) 2_656
Ho1 O8 2.271(10) .
Ho1 O5 2.292(14) 2_666
Ho1 O7 2.299(8) 2_656
Ho1 O2 2.310(11) 7_566
Ho1 O1 2.320(14) 3
Ho1 O6 2.391(14) 6_565
Ho1 O11 2.523(16) .
O3 C14 1.383(11) .
O3 C7 1.405(11) .
C4 C12 1.385(15) .
C4 C10 1.424(17) .
C5 C21 1.359(18) .
C5 C18 1.375(17) .
C5 C23 1.504(17) .
C6 C17 1.371(14) .
C6 C14 1.386(15) .
C7 C22 1.367(16) .
C7 C9 1.387(15) .
O4 C17 1.366(13) .
O4 C11 1.381(11) .
C8 O8 1.268(16) .
C8 C10 1.496(15) .
C9 C18 1.430(13) .
C10 C15 1.412(17) .
C11 C24 1.358(16) .
C11 C12 1.420(15) .
C13 C16 1.374(18) .
C13 C17 1.386(14) .
C14 C20 1.378(14) .
C15 C24 1.353(16) .
C16 C20 1.413(16) .
C21 C22 1.404(14) .
