#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:27:33 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/48/7224872.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_7224872
loop_
_publ_author_name
'Russell, Samantha E.'
'Gosset, Cyrille'
'Agache, Xavier'
'Volkringer, Christophe'
'Henry, Natacha'
'Decadt, Roel'
'Van Deun, Rik'
'Visseaux, Marc'
'Loiseau, Thierry'
_publ_section_title
;
 A new series of trivalent lanthanide (Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy)
 coordination polymers with a 1,2-cyclohexanedicarboxylate ligand:
 synthesis, crystal structure, luminescence and catalytic properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3594
_journal_paper_doi               10.1039/C6CE00101G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'1(Nd 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_sum            'C9 H13 Nd O7'
_chemical_formula_weight         377.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.355(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4812(2)
_cell_length_b                   7.91640(10)
_cell_length_c                   12.9995(3)
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.363
_cell_measurement_theta_min      3.142
_cell_volume                     1162.28(4)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.119
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12029
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    4.487
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    44
_refine_ls_number_parameters     155
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.0297
_refine_ls_shift/su_mean         0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                5871
_reflns_number_total             8180
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            c6ce00101g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224870--7224876.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C9 H13 Nd1 O7'
_cod_database_code               7224872
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Nd Nd 0.02158(4) 0.53028(3) 0.21305(4) Uani 0.02166(11) 4 1 d
O12a O -0.1620(5) 0.4781(5) 0.0855(4) Uani 0.0314(18) 4 1 d
O82a O -0.1015(4) 0.0045(5) -0.1529(5) Uani 0.036(2) 4 1 d
O11b O -0.1095(4) 0.7777(5) 0.1908(5) Uani 0.0284(17) 4 1 d
O81a O -0.1125(5) 0.2744(6) -0.1137(4) Uani 0.0339(19) 4 1 d
O1w O 0.1021(5) 0.3604(6) 0.0811(4) Uani 0.037(2) 4 1 d
O11a O -0.0984(4) 0.2379(6) 0.1553(4) Uani 0.0287(17) 4 1 d
C1b C -0.2183(6) 0.8147(8) 0.1880(6) Uani 0.030(3) 4 1 d
C6a C -0.3363(7) -0.0156(10) -0.0999(8) Uani 0.049(3) 4 1 d
C7a C -0.2295(6) 0.0773(8) -0.0366(6) Uani 0.026(2) 4 1 d
C8a C -0.1399(7) 0.1222(8) -0.1056(5) Uani 0.026(3) 4 1 d
C5a C -0.4161(8) 0.1004(12) -0.1706(8) Uani 0.062(4) 4 1 d
O12b O -0.2510(5) 0.9524(7) 0.2148(4) Uani 0.041(2) 4 1 d
C2a C -0.2713(6) 0.2283(8) 0.0223(5) Uani 0.026(2) 4 1 d
C1a C -0.1734(7) 0.3231(9) 0.0896(6) Uani 0.026(3) 4 1 d
C4a C -0.4602(7) 0.2482(11) -0.1106(8) Uani 0.049(3) 4 1 d
C3a C -0.3558(7) 0.3462(10) -0.0496(6) Uani 0.040(3) 4 1 d
H6aa H -0.380144 -0.069824 -0.052861 Uiso 0.0584 4 1 d
H6ab H -0.308971 -0.103664 -0.140407 Uiso 0.0584 4 1 d
H5aa H -0.374989 0.144127 -0.223008 Uiso 0.0749 4 1 d
H5ab H -0.482747 0.038054 -0.206915 Uiso 0.0749 4 1 d
H4aa H -0.508048 0.205045 -0.063122 Uiso 0.0592 4 1 d
H4ab H -0.508024 0.322548 -0.159239 Uiso 0.0592 4 1 d
H3aa H -0.384511 0.432086 -0.00843 Uiso 0.0486 4 1 d
H3ab H -0.313586 0.401038 -0.097648 Uiso 0.0486 4 1 d
H7a H -0.187903 0.003844 0.016323 Uiso 0.031 4 1 d
H1b H -0.277094 0.730616 0.163848 Uiso 0.0366 4 1 d
H2a H -0.315985 0.178028 0.07007 Uiso 0.0313 4 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Nd -0.1943 3.0179 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O12a Nd O82a . 4_555 85.81(19)
O12a Nd O11b . . 67.88(15)
O12a Nd O81a . 3_565 98.59(17)
O12a Nd O11a . 2_555 138.26(16)
O82a Nd O11b 4_555 . 75.73(17)
O82a Nd O81a 4_555 3_565 145.81(16)
O82a Nd O11a 4_555 2_555 75.92(17)
O11b Nd O81a . 3_565 74.73(17)
O11b Nd O11a . 2_555 71.33(16)
O81a Nd O11a 3_565 2_555 78.63(17)
Nd O12a C1a . . 102.8(4)
Nd O82a C8a 4_554 . 137.7(5)
Nd O11b C1b . . 139.7(4)
Nd O81a C8a 3_565 . 144.4(5)
Nd O11a C1a 2_545 . 159.8(5)
O11b C1b O12b . . 123.0(6)
O11b C1b H1b . . 118.48
O12b C1b H1b . . 118.48
C7a C6a C5a . . 112.2(6)
C7a C6a H6aa . . 109.47
C7a C6a H6ab . . 109.47
C5a C6a H6aa . . 109.47
C5a C6a H6ab . . 109.47
H6aa C6a H6ab . . 106.57
C6a C7a C8a . . 110.8(6)
C6a C7a C2a . . 110.3(6)
C6a C7a H7a . . 109.87
C8a C7a C2a . . 114.5(5)
C8a C7a H7a . . 105.2
C2a C7a H7a . . 105.79
O82a C8a O81a . . 124.2(7)
O82a C8a C7a . . 117.1(6)
O81a C8a C7a . . 118.7(6)
C6a C5a C4a . . 112.1(8)
C6a C5a H5aa . . 109.47
C6a C5a H5ab . . 109.47
C4a C5a H5aa . . 109.47
C4a C5a H5ab . . 109.47
H5aa C5a H5ab . . 106.69
C7a C2a C1a . . 114.3(6)
C7a C2a C3a . . 112.8(6)
C7a C2a H2a . . 104.5
C1a C2a C3a . . 112.1(5)
C1a C2a H2a . . 105.25
C3a C2a H2a . . 107.02
O12a C1a O11a . . 119.0(6)
O12a C1a C2a . . 123.2(6)
O11a C1a C2a . . 117.8(6)
C5a C4a C3a . . 110.5(7)
C5a C4a H4aa . . 109.47
C5a C4a H4ab . . 109.47
C3a C4a H4aa . . 109.47
C3a C4a H4ab . . 109.47
H4aa C4a H4ab . . 108.45
C2a C3a C4a . . 111.0(6)
C2a C3a H3aa . . 109.47
C2a C3a H3ab . . 109.47
C4a C3a H3aa . . 109.47
C4a C3a H3ab . . 109.47
H3aa C3a H3ab . . 107.85
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd O12a . 2.471(5)
Nd O82a 4_555 2.448(7)
Nd O11b . 2.455(4)
Nd O81a 3_565 2.373(5)
Nd O11a 2_555 2.422(5)
O12a C1a . 1.236(8)
O82a C8a . 1.241(9)
O11b C1b . 1.277(9)
O81a C8a . 1.255(8)
O11a C1a . 1.288(8)
C1b O12b . 1.224(9)
C1b H1b . 0.96
C6a C7a . 1.536(10)
C6a C5a . 1.492(12)
C6a H6aa . 0.96
C6a H6ab . 0.96
C7a C8a . 1.522(11)
C7a C2a . 1.542(10)
C7a H7a . 0.96
C5a C4a . 1.542(14)
C5a H5aa . 0.96
C5a H5ab . 0.96
C2a C1a . 1.496(9)
C2a C3a . 1.537(10)
C2a H2a . 0.96
C4a C3a . 1.526(11)
C4a H4aa . 0.96
C4a H4ab . 0.96
C3a H3aa . 0.96
C3a H3ab . 0.96
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5445(12) 1 0 0 0 1 0 0 0 1
2 0.4555(12) 1 0 -0.407 0 -1 0 0 0 -1
