#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:07:39 +0200 (mar 06 de oct de 2020) $
#$Revision: 257485 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/98/7239850.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_7239850
loop_
_publ_author_name
'Abdallah, Ahmad'
'Puget, Marin'
'Daiguebonne, Carole'
'Suffren, Yan'
'Calvez, Guillaume'
'Bernot, Kevin'
'Guillou, Olivier'
_publ_section_title
;
 A new series of lanthanide-based complexes with a
 bis(hydroxy)benzoxaborolone ligand: synthesis, crystal structure, and
 magnetic and optical properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2020
_journal_page_last               2030
_journal_paper_doi               10.1039/C9CE01592B
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C7 H6 B Na O5'
_chemical_formula_weight         203.92
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-04-23T16:56:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5881(13)
_cell_length_b                   6.5905(16)
_cell_length_c                   29.664(8)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.75
_cell_measurement_wavelength     0.71073
_cell_volume                     897.0(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.04774
_diffrn_orient_matrix_UB_12      0.087696
_diffrn_orient_matrix_UB_13      -0.026501
_diffrn_orient_matrix_UB_21      0.097699
_diffrn_orient_matrix_UB_22      -0.099541
_diffrn_orient_matrix_UB_23      -0.02047
_diffrn_orient_matrix_UB_31      -0.188894
_diffrn_orient_matrix_UB_32      -0.073648
_diffrn_orient_matrix_UB_33      -0.00389
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3153
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       board
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_full    0.787
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                1710
_reflns_number_total             1866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01592b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7239849--7239850.cif.

 Adding full bibliography for 7239849--7239850.cif.
;
_cod_database_code               7239850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Na01 Na 0.4431(4) 0.4974(2) 0.50234(4) 0.0142(3) Uani 1 1 d . .
O002 O 0.2047(6) 0.3962(4) 0.42760(7) 0.0108(5) Uani 1 1 d . .
O003 O 0.2697(6) 0.0264(4) 0.43377(8) 0.0134(6) Uani 1 1 d . .
O004 O 0.6495(6) 0.2389(4) 0.45662(8) 0.0121(6) Uani 1 1 d . .
O005 O 0.6817(6) 0.7451(4) 0.45955(9) 0.0162(6) Uani 1 1 d . .
O006 O 0.0607(7) 0.6686(4) 0.38770(8) 0.0179(6) Uani 1 1 d . .
C007 C 0.2051(8) 0.5131(5) 0.39085(11) 0.0127(7) Uani 1 1 d . .
C008 C 0.5266(9) 0.2478(5) 0.37078(11) 0.0131(7) Uani 1 1 d . .
C009 C 0.4025(9) 0.4265(6) 0.35587(11) 0.0146(8) Uani 1 1 d . .
C00A C 0.7082(10) 0.1426(6) 0.34128(12) 0.0202(9) Uani 1 1 d . .
H00A H 0.795705 0.018404 0.350307 0.024 Uiso 1 1 calc R U
C00B C 0.4489(10) 0.5090(7) 0.31326(12) 0.0234(8) Uani 1 1 d . .
H00B H 0.359834 0.632584 0.304223 0.028 Uiso 1 1 calc R U
C00C C 0.7606(11) 0.2216(7) 0.29815(14) 0.0268(10) Uani 1 1 d . .
H00C H 0.885784 0.150598 0.278102 0.032 Uiso 1 1 calc R U
C00D C 0.6334(10) 0.4004(8) 0.28439(13) 0.0261(10) Uani 1 1 d . .
H00D H 0.67123 0.450824 0.254962 0.031 Uiso 1 1 calc R U
B00E B 0.4277(10) 0.2106(6) 0.42267(12) 0.0098(7) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O005 Na01 O005 89.76(8) . 4_466
O005 Na01 O004 90.24(10) . .
O005 Na01 O004 171.81(11) 4_466 .
O005 Na01 O004 173.61(12) . 4_456
O005 Na01 O004 86.47(10) 4_466 4_456
O004 Na01 O004 92.77(8) . 4_456
O005 Na01 O003 100.38(11) . 4_556
O005 Na01 O003 89.20(10) 4_466 4_556
O004 Na01 O003 98.85(10) . 4_556
O004 Na01 O003 84.73(9) 4_456 4_556
O005 Na01 O002 84.94(9) . .
O005 Na01 O002 112.58(11) 4_466 .
O004 Na01 O002 59.27(9) . .
O004 Na01 O002 91.75(10) 4_456 .
O003 Na01 O002 157.73(10) 4_556 .
O005 Na01 B00E 91.32(11) . .
O005 Na01 B00E 144.01(13) 4_466 .
O004 Na01 B00E 27.80(10) . .
O004 Na01 B00E 88.72(10) 4_456 .
O003 Na01 B00E 125.83(11) 4_556 .
O002 Na01 B00E 31.94(10) . .
O005 Na01 Na01 145.13(9) . 4_456
O005 Na01 Na01 108.15(8) 4_466 4_456
O004 Na01 Na01 67.86(8) . 4_456
O004 Na01 Na01 33.04(6) 4_456 4_456
O003 Na01 Na01 109.29(8) 4_556 4_456
O002 Na01 Na01 60.75(6) . 4_456
B00E Na01 Na01 56.56(9) . 4_456
O005 Na01 Na01 106.40(8) . 4_556
O005 Na01 Na01 153.45(9) 4_466 4_556
O004 Na01 Na01 33.32(6) . 4_556
O004 Na01 Na01 79.02(8) 4_456 4_556
O003 Na01 Na01 67.58(6) 4_556 4_556
O002 Na01 Na01 90.16(8) . 4_556
B00E Na01 Na01 58.39(9) . 4_556
Na01 Na01 Na01 70.21(5) 4_456 4_556
O005 Na01 Na01 70.87(9) . 4_466
O005 Na01 Na01 30.52(7) 4_466 4_466
O004 Na01 Na01 142.84(8) . 4_466
O004 Na01 Na01 103.53(7) 4_456 4_466
O003 Na01 Na01 115.53(8) 4_556 4_466
O002 Na01 Na01 86.69(7) . 4_466
B00E Na01 Na01 118.28(9) . 4_466
Na01 Na01 Na01 110.21(2) 4_456 4_466
Na01 Na01 Na01 175.99(7) 4_556 4_466
O005 Na01 Na01 30.89(7) . 4_566
O005 Na01 Na01 73.35(9) 4_466 4_566
O004 Na01 Na01 110.16(8) . 4_566
O004 Na01 Na01 150.76(9) 4_456 4_566
O003 Na01 Na01 74.29(7) 4_556 4_566
O002 Na01 Na01 115.26(8) . 4_566
B00E Na01 Na01 120.02(9) . 4_566
Na01 Na01 Na01 175.99(7) 4_456 4_566
Na01 Na01 Na01 110.21(2) 4_556 4_566
Na01 Na01 Na01 69.08(5) 4_466 4_566
C007 O002 B00E 111.4(3) . .
C007 O002 Na01 123.8(2) . .
B00E O002 Na01 90.29(17) . .
B00E O003 Na01 122.7(2) . 4_456
B00E O004 Na01 102.1(2) . .
B00E O004 Na01 131.9(2) . 4_556
Na01 O004 Na01 113.64(10) . 4_556
Na01 O005 Na01 118.59(11) . 4_566
O006 C007 O002 123.0(3) . .
O006 C007 C009 126.6(3) . .
O002 C007 C009 110.4(3) . .
C009 C008 C00A 118.0(3) . .
C009 C008 B00E 108.5(3) . .
C00A C008 B00E 133.4(3) . .
C008 C009 C00B 124.1(4) . .
C008 C009 C007 110.7(3) . .
C00B C009 C007 125.1(4) . .
C008 C00A C00C 119.4(4) . .
C008 C00A H00A 120.3 . .
C00C C00A H00A 120.3 . .
C009 C00B C00D 116.6(4) . .
C009 C00B H00B 121.7 . .
C00D C00B H00B 121.7 . .
C00D C00C C00A 121.0(4) . .
C00D C00C H00C 119.5 . .
C00A C00C H00C 119.5 . .
C00C C00D C00B 120.8(4) . .
C00C C00D H00D 119.6 . .
C00B C00D H00D 119.6 . .
O004 B00E O003 107.6(3) . .
O004 B00E O002 106.7(3) . .
O003 B00E O002 107.4(3) . .
O004 B00E C008 116.4(3) . .
O003 B00E C008 118.8(3) . .
O002 B00E C008 98.6(3) . .
O004 B00E Na01 50.08(16) . .
O003 B00E Na01 110.9(2) . .
O002 B00E Na01 57.77(14) . .
C008 B00E Na01 129.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na01 O005 2.340(3) .
Na01 O005 2.366(3) 4_466
Na01 O004 2.374(3) .
Na01 O004 2.392(3) 4_456
Na01 O003 2.421(3) 4_556
Na01 O002 2.561(3) .
Na01 B00E 3.027(4) .
Na01 Na01 3.989(2) 4_456
Na01 Na01 3.989(2) 4_556
Na01 Na01 4.046(2) 4_466
Na01 Na01 4.046(2) 4_566
O002 C007 1.335(4) .
O002 B00E 1.602(5) .
O003 B00E 1.452(5) .
O004 B00E 1.444(5) .
O006 C007 1.224(5) .
C007 C009 1.491(5) .
C008 C009 1.381(5) .
C008 C00A 1.393(5) .
C008 B00E 1.623(5) .
C009 C00B 1.392(5) .
C00A C00C 1.402(6) .
C00A H00A 0.95 .
C00B C00D 1.401(6) .
C00B H00B 0.95 .
C00C C00D 1.377(7) .
C00C H00C 0.95 .
C00D H00D 0.95 .
