#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:36:20 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181682 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038358.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_7038358
loop_
_publ_author_name
'Tan, Xiao-Feng'
'Zhou, Jian'
'Fu, Lianshe'
'Xiao, Hong-Ping'
'Zou, Hua-Hong'
'Tang, Qiuling'
_publ_section_title
;
 A series of new lanthanide fumarates displaying three types of 3-D
 frameworks.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5253
_journal_page_last               5261
_journal_paper_doi               10.1039/c6dt00205f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C8 H7 O9 Sm'
_chemical_formula_sum            'C8 H7 O9 Sm'
_chemical_formula_weight         397.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2946(7)
_cell_length_b                   14.4178(13)
_cell_length_c                   8.6950(8)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.52
_cell_volume                     1012.20(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9537
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.844
_exptl_absorpt_correction_T_max  0.6521
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.554
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0199P)²+2.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                2486
_reflns_number_total             2512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00205f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038358--7038364.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7038358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sm1 Sm 0.366084(16) 0.689464(9) 0.403738(14) 0.00414(6) Uani 1 1 d .
C1 C 0.6564(4) 0.68638(18) 0.7574(3) 0.0069(5) Uani 1 1 d .
C2 C 0.8383(4) 0.68906(19) 0.7704(4) 0.0093(5) Uani 1 1 d .
H2A H 0.9083 0.7033 0.8674 0.011 Uiso 1 1 calc R
C3 C 0.9040(3) 0.6715(2) 0.6468(3) 0.0082(5) Uani 1 1 d .
H3A H 0.8328 0.6540 0.5523 0.010 Uiso 1 1 calc R
C4 C 1.0844(3) 0.67831(18) 0.6507(3) 0.0066(5) Uani 1 1 d .
C5 C 0.4618(3) 0.60544(19) 0.1243(3) 0.0071(5) Uani 1 1 d .
C6 C 0.4744(4) 0.54386(19) -0.0112(3) 0.0089(5) Uani 1 1 d .
H6A H 0.4459 0.5674 -0.1134 0.011 Uiso 1 1 calc R
C7 C 0.0258(4) 0.5602(2) 0.1989(3) 0.0100(5) Uani 1 1 d .
C8 C -0.0344(4) 0.4978(2) 0.0622(3) 0.0102(5) Uani 1 1 d .
H8A H -0.1196 0.4560 0.0631 0.012 Uiso 1 1 calc R
O1 O 0.5663(2) 0.64501(14) 0.6393(2) 0.0075(4) Uani 1 1 d .
O1W O 0.3162(3) 0.52365(14) 0.4750(2) 0.0097(4) Uani 1 1 d D
O2 O 0.6039(2) 0.72570(14) 0.8655(2) 0.0081(4) Uani 1 1 d .
O3 O 1.1228(3) 0.66937(15) 0.5182(2) 0.0092(4) Uani 1 1 d .
O4 O 1.1875(3) 0.69199(13) 0.7792(2) 0.0088(4) Uani 1 1 d .
O5 O 0.5062(3) 0.57611(14) 0.2644(2) 0.0099(4) Uani 1 1 d .
O6 O 0.4000(3) 0.68557(13) 0.0953(2) 0.0076(4) Uani 1 1 d .
O7 O 0.1392(3) 0.61463(15) 0.2021(2) 0.0113(4) Uani 1 1 d .
O8 O -0.0528(3) 0.55137(18) 0.3128(3) 0.0172(5) Uani 1 1 d .
H1WB H 0.352(5) 0.503(3) 0.569(2) 0.027(12) Uiso 1 1 d D
H1WA H 0.353(5) 0.478(2) 0.429(5) 0.027(12) Uiso 1 1 d D
H8 H -0.001(7) 0.582(4) 0.385(7) 0.045(15) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O2 90.96(7) 4_475 4_575
O4 Sm1 O1 145.27(7) 4_475 .
O2 Sm1 O1 79.97(7) 4_575 .
O4 Sm1 O6 74.86(7) 4_475 4_576
O2 Sm1 O6 75.38(7) 4_575 4_576
O1 Sm1 O6 70.42(7) . 4_576
O4 Sm1 O3 77.52(7) 4_475 1_455
O2 Sm1 O3 152.68(7) 4_575 1_455
O1 Sm1 O3 95.39(7) . 1_455
O6 Sm1 O3 77.70(7) 4_576 1_455
O4 Sm1 O5 124.74(7) 4_475 .
O2 Sm1 O5 77.09(7) 4_575 .
O1 Sm1 O5 86.05(7) . .
O6 Sm1 O5 146.33(7) 4_576 .
O3 Sm1 O5 129.77(7) 1_455 .
O4 Sm1 O7 72.43(7) 4_475 .
O2 Sm1 O7 129.07(7) 4_575 .
O1 Sm1 O7 137.89(7) . .
O6 Sm1 O7 138.70(7) 4_576 .
O3 Sm1 O7 71.23(7) 1_455 .
O5 Sm1 O7 74.62(7) . .
O4 Sm1 O1W 132.65(7) 4_475 .
O2 Sm1 O1W 134.41(7) 4_575 .
O1 Sm1 O1W 70.10(7) . .
O6 Sm1 O1W 122.27(6) 4_576 .
O3 Sm1 O1W 66.07(7) 1_455 .
O5 Sm1 O1W 67.50(7) . .
O7 Sm1 O1W 67.98(7) . .
O4 Sm1 O6 76.20(6) 4_475 .
O2 Sm1 O6 66.87(6) 4_575 .
O1 Sm1 O6 128.09(6) . .
O6 Sm1 O6 131.34(4) 4_576 .
O3 Sm1 O6 131.71(6) 1_455 .
O5 Sm1 O6 49.29(6) . .
O7 Sm1 O6 62.51(6) . .
O1W Sm1 O6 106.13(6) . .
O4 Sm1 C5 100.19(7) 4_475 .
O2 Sm1 C5 73.40(7) 4_575 .
O1 Sm1 C5 108.94(7) . .
O6 Sm1 C5 148.30(7) 4_576 .
O3 Sm1 C5 132.64(7) 1_455 .
O5 Sm1 C5 24.59(7) . .
O7 Sm1 C5 63.38(7) . .
O1W Sm1 C5 84.53(7) . .
O6 Sm1 C5 25.10(7) . .
O2 C1 O1 125.1(3) . .
O2 C1 C2 116.8(2) . .
O1 C1 C2 118.2(2) . .
C3 C2 C1 121.8(3) . .
C3 C2 H2A 119.1 . .
C1 C2 H2A 119.1 . .
C2 C3 C4 124.1(3) . .
C2 C3 H3A 117.9 . .
C4 C3 H3A 117.9 . .
O4 C4 O3 124.1(3) . .
O4 C4 C3 120.3(2) . .
O3 C4 C3 115.5(2) . .
O5 C5 O6 120.9(2) . .
O5 C5 C6 120.2(2) . .
O6 C5 C6 118.8(2) . .
O5 C5 Sm1 54.74(13) . .
O6 C5 Sm1 67.68(14) . .
C6 C5 Sm1 164.07(19) . .
C6 C6 C5 121.6(3) 3_665 .
C6 C6 H6A 119.2 3_665 .
C5 C6 H6A 119.2 . .
O7 C7 O8 124.0(3) . .
O7 C7 C8 121.6(3) . .
O8 C7 C8 114.3(3) . .
C8 C8 C7 119.5(3) 3_565 .
C8 C8 H8A 120.2 3_565 .
C7 C8 H8A 120.2 . .
C1 O1 Sm1 136.45(17) . .
Sm1 O1W H1WB 122(3) . .
Sm1 O1W H1WA 121(3) . .
H1WB O1W H1WA 95(4) . .
C1 O2 Sm1 140.08(18) . 4_576
C4 O3 Sm1 138.88(18) . 1_655
C4 O4 Sm1 138.61(18) . 4_676
C5 O5 Sm1 100.68(16) . .
C5 O6 Sm1 142.45(18) . 4_575
C5 O6 Sm1 87.23(15) . .
Sm1 O6 Sm1 129.07(8) 4_575 .
C7 O7 Sm1 138.15(18) . .
C7 O8 H8 106(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.357(2) 4_475
Sm1 O2 2.4077(19) 4_575
Sm1 O1 2.4096(19) .
Sm1 O6 2.4258(19) 4_576
Sm1 O3 2.463(2) 1_455
Sm1 O5 2.477(2) .
Sm1 O7 2.504(2) .
Sm1 O1W 2.527(2) .
Sm1 O6 2.761(2) .
Sm1 C5 2.981(3) .
C1 O2 1.258(3) .
C1 O1 1.272(3) .
C1 C2 1.488(4) .
C2 C3 1.336(4) .
C2 H2A 0.9300 .
C3 C4 1.492(4) .
C3 H3A 0.9300 .
C4 O4 1.257(3) .
C4 O3 1.270(3) .
C5 O5 1.262(3) .
C5 O6 1.266(3) .
C5 C6 1.498(4) .
C6 C6 1.334(6) 3_665
C6 H6A 0.9300 .
C7 O7 1.220(4) .
C7 O8 1.311(4) .
C7 C8 1.483(4) .
C8 C8 1.335(6) 3_565
C8 H8A 0.9300 .
O1W H1WB 0.859(10) .
O1W H1WA 0.864(10) .
O2 Sm1 2.4077(19) 4_576
O3 Sm1 2.463(2) 1_655
O4 Sm1 2.357(2) 4_676
O6 Sm1 2.4258(19) 4_575
O8 H8 0.80(6) .
