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#$Date: 2017-02-01 06:54:13 +0200 (Wed, 01 Feb 2017) $
#$Revision: 191173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041912.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_7041912
loop_
_publ_author_name
'Dulani Dhanapala, B.'
'Mannino, Natalie A.'
'Mendoza, Laura M.'
'Tauni Dissanayake, K.'
'Martin, Philip D.'
'Suescun, Leopoldo'
'Rabuffetti, Federico A.'
_publ_section_title
;
 Synthesis of bimetallic trifluoroacetates through a crystallochemical
 investigation of their monometallic counterparts: the case of (A,
 A')(CF3COO)2·nH2O (A, A' = Mg, Ca, Sr, Ba, Mn).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1420
_journal_page_last               1430
_journal_paper_doi               10.1039/c6dt04152c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C4 H8 F6 Mg O8'
_chemical_formula_weight         322.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.701(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.243(2)
_cell_length_b                   12.8685(19)
_cell_length_c                   8.1543(13)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.388
_cell_volume                     1194.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 120
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16302
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0897P)²+22.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                841
_reflns_number_total             1402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04152c2.cif
_cod_data_source_block           MgTFA2_160k_mon
_cod_database_code               7041912
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.6025(2) 0.7500 0.0381(9) Uani 1 2 d S T P . .
O1W O 0.5000 0.7604(6) 0.7500 0.083(4) Uani 1 2 d S TU P . .
H1 H 0.4487 0.7991 0.7465 0.125 Uiso 1 1 d R U . . .
O2W O 0.3885(4) 0.5977(3) 0.4529(7) 0.0400(13) Uani 1 1 d . . . . .
H2A H 0.3586 0.5393 0.4173 0.060 Uiso 1 1 d R U . . .
H2B H 0.3335 0.6400 0.4081 0.060 Uiso 1 1 d R U . . .
O3W O 0.5000 0.4433(5) 0.7500 0.0387(17) Uani 1 2 d S T P . .
H3 H 0.4693 0.4049 0.7938 0.058 Uiso 1 1 d R U . . .
O1 O 0.3572(4) 0.5996(4) 0.7931(7) 0.0406(13) Uani 1 1 d . . . . .
O2 O 0.2863(4) 0.7630(4) 0.7208(9) 0.0520(16) Uani 1 1 d . . . . .
C1 C 0.2840(6) 0.6713(6) 0.7614(11) 0.0434(18) Uani 1 1 d D . . . .
C2 C 0.1768(6) 0.6364(6) 0.7728(12) 0.059(2) Uani 1 1 d D U . . .
F1 F 0.1101(16) 0.7120(13) 0.769(3) 0.083(5) Uani 0.62(4) 1 d D U P A 1
F2 F 0.1129(15) 0.5654(17) 0.645(3) 0.098(5) Uani 0.62(4) 1 d D U P A 1
F3 F 0.2153(11) 0.5826(11) 0.943(2) 0.068(4) Uani 0.62(4) 1 d D U P A 1
F1A F 0.134(2) 0.7153(16) 0.829(4) 0.058(5) Uani 0.38(4) 1 d D U P A 2
F2A F 0.0891(15) 0.613(2) 0.591(2) 0.071(5) Uani 0.38(4) 1 d D U P A 2
F3A F 0.187(2) 0.5514(18) 0.862(5) 0.087(7) Uani 0.38(4) 1 d D U P A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6DT04152C 2017
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
O1W Mg1 O3W 180.0 . .
O1W Mg1 O1 91.01(15) . 2_656
O3W Mg1 O1 88.99(15) . 2_656
O1W Mg1 O1 91.01(15) . .
O3W Mg1 O1 88.99(15) . .
O1 Mg1 O1 178.0(3) 2_656 .
O1W Mg1 O2W 91.70(15) . 2_656
O3W Mg1 O2W 88.30(15) . 2_656
O1 Mg1 O2W 91.72(19) 2_656 2_656
O1 Mg1 O2W 88.22(19) . 2_656
O1W Mg1 O2W 91.70(15) . .
O3W Mg1 O2W 88.30(15) . .
O1 Mg1 O2W 88.22(19) 2_656 .
O1 Mg1 O2W 91.72(19) . .
O2W Mg1 O2W 176.6(3) 2_656 .
Mg1 O1W H1 126.8 . .
Mg1 O2W H2A 111.1 . .
Mg1 O2W H2B 115.5 . .
H2A O2W H2B 106.5 . .
Mg1 O3W H3 126.6 . .
C1 O1 Mg1 128.0(5) . .
O2 C1 O1 129.3(7) . .
O2 C1 C2 116.6(6) . .
O1 C1 C2 114.2(6) . .
F1 C2 F2 110.1(11) . .
F3A C2 F1A 112.9(17) . .
F3A C2 F2A 102.2(14) . .
F1A C2 F2A 105.2(13) . .
F1 C2 F3 107.1(11) . .
F2 C2 F3 101.6(10) . .
F3A C2 C1 116.7(12) . .
F1 C2 C1 114.6(11) . .
F2 C2 C1 113.4(10) . .
F1A C2 C1 111.3(12) . .
F2A C2 C1 107.3(10) . .
F3 C2 C1 109.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.032(8) .
Mg1 O3W 2.049(7) .
Mg1 O1 2.094(5) 2_656
Mg1 O1 2.094(5) .
Mg1 O2W 2.098(5) 2_656
Mg1 O2W 2.098(5) .
O1W H1 0.8306 .
O2W H2A 0.8292 .
O2W H2B 0.8302 .
O3W H3 0.8282 .
O1 C1 1.265(8) .
O2 C1 1.230(9) .
C1 C2 1.536(11) .
C2 F3A 1.281(15) .
C2 F1 1.304(13) .
C2 F2 1.315(12) .
C2 F1A 1.354(16) .
C2 F2A 1.371(14) .
C2 F3 1.391(13) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1 O2 0.83 2.10 2.717(5) 130.3 .
O2W H2A O1 0.83 2.05 2.786(7) 147.7 6_565
O2W H2A F3 0.83 2.55 3.233(13) 140.5 6_565
O2W H2A F3A 0.83 2.38 3.05(2) 138.5 6_565
O2W H2B O2 0.83 1.86 2.689(6) 171.9 7_566
O3W H3 O2W 0.83 2.06 2.773(5) 144.0 6_566
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
Mg1 O1 C1 O2 -10.0(12)
Mg1 O1 C1 C2 168.9(5)
O2 C1 C2 F3A -162(2)
O1 C1 C2 F3A 19(2)
O2 C1 C2 F1 -10.8(16)
O1 C1 C2 F1 170.1(13)
O2 C1 C2 F2 116.8(16)
O1 C1 C2 F2 -62.2(16)
O2 C1 C2 F1A -30.6(16)
O1 C1 C2 F1A 150.4(14)
O2 C1 C2 F2A 84.0(15)
O1 C1 C2 F2A -95.1(15)
O2 C1 C2 F3 -130.8(11)
O1 C1 C2 F3 50.1(12)
