#------------------------------------------------------------------------------
#$Date: 2017-02-01 06:54:13 +0200 (Wed, 01 Feb 2017) $
#$Revision: 191173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041911.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_7041911
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            'C2 H4 F3 Mg0.5 O4'
_chemical_formula_weight         161.21
_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                 120.562(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2595(9)
_cell_length_b                   12.7856(9)
_cell_length_c                   8.1950(7)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.392
_cell_volume                     1196.30(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.392
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.262
_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    1.790
_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         0.673
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0595
_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)+(0.1187P)²+0.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1159
_reflns_number_total             1480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04152c2.cif
_cod_data_source_block           MgTFA2_200K
_cod_original_formula_sum        'C2 H4 F3 Mg0.50 O4'
_cod_database_code               7041911
_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 0.60300(7) 0.7500 0.0293(3) Uani 1 2 d S T P . .
O1W O 0.5000 0.76098(17) 0.7500 0.0510(7) Uani 1 2 d DS T P . .
H1 H 0.4486 0.7932 0.7447 0.076 Uiso 1 1 d DR U . . .
O2W O 0.38926(12) 0.59818(10) 0.4568(2) 0.0334(4) Uani 1 1 d D . . . .
H2A H 0.3758 0.5373 0.4430 0.050 Uiso 1 1 d DR U . . .
H2B H 0.3477 0.6473 0.4126 0.050 Uiso 1 1 d DR U . . .
O3W O 0.5000 0.44311(15) 0.7500 0.0349(5) Uani 1 2 d DS T P . .
H3 H 0.5202 0.4092 0.6921 0.052 Uiso 1 1 d DR U . . .
O1 O 0.35689(13) 0.59960(10) 0.7929(2) 0.0339(4) Uani 1 1 d . . . . .
O2 O 0.28465(14) 0.76170(12) 0.7179(3) 0.0451(5) Uani 1 1 d . . . . .
C1 C 0.28340(17) 0.66990(17) 0.7602(3) 0.0339(5) Uani 1 1 d D . . . .
C2 C 0.1772(2) 0.6337(2) 0.7759(4) 0.0495(6) Uani 1 1 d D U . . .
F1 F 0.1228(6) 0.7156(4) 0.8007(13) 0.0686(16) Uani 0.688(17) 1 d D U P A 1
F2 F 0.1016(5) 0.5845(7) 0.6206(9) 0.089(2) Uani 0.688(17) 1 d D U P A 1
F3 F 0.2089(5) 0.5729(6) 0.9238(11) 0.073(2) Uani 0.688(17) 1 d D U P A 1
F1A F 0.0911(12) 0.6984(13) 0.708(3) 0.064(4) Uani 0.205(14) 1 d D U P A 2
F2A F 0.2139(19) 0.615(2) 0.9589(19) 0.080(5) Uani 0.205(14) 1 d D U P A 2
F3A F 0.1361(18) 0.5413(14) 0.692(4) 0.077(5) Uani 0.205(14) 1 d D U P A 2
F1B F 0.0803(15) 0.640(2) 0.606(2) 0.055(5) Uani 0.108(9) 1 d D U P A 3
F2B F 0.155(3) 0.693(3) 0.885(5) 0.086(8) Uani 0.108(9) 1 d D U P A 3
F3B F 0.1782(16) 0.5332(14) 0.821(4) 0.055(5) Uani 0.108(9) 1 d D U P A 3
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 O2W 91.70(4) . .
O3W Mg1 O2W 88.30(4) . .
O1W Mg1 O2W 91.70(4) . 2_656
O3W Mg1 O2W 88.30(4) . 2_656
O2W Mg1 O2W 176.61(9) . 2_656
O1W Mg1 O1 91.19(4) . .
O3W Mg1 O1 88.81(4) . .
O2W Mg1 O1 91.45(6) . .
O2W Mg1 O1 88.48(6) 2_656 .
O1W Mg1 O1 91.19(4) . 2_656
O3W Mg1 O1 88.81(4) . 2_656
O2W Mg1 O1 88.48(6) . 2_656
O2W Mg1 O1 91.45(6) 2_656 2_656
O1 Mg1 O1 177.62(8) . 2_656
O1W Mg1 H2A 110.9 . .
O3W Mg1 H2A 69.1 . .
O2W Mg1 H2A 19.4 . .
O2W Mg1 H2A 157.2 2_656 .
O1 Mg1 H2A 88.3 . .
O1 Mg1 H2A 90.8 2_656 .
Mg1 O1W H1 121.9 . .
Mg1 O2W H2A 99.7 . .
Mg1 O2W H2B 115.0 . .
H2A O2W H2B 131.2 . .
Mg1 O3W H3 123.6 . .
C1 O1 Mg1 128.44(14) . .
O2 C1 O1 128.9(2) . .
O2 C1 C2 117.0(2) . .
O1 C1 C2 114.2(2) . .
F2 C2 F3 109.9(4) . .
F2B C2 F1B 104.1(15) . .
F1A C2 F3A 107.9(10) . .
F2B C2 F3B 109.9(15) . .
F1B C2 F3B 102.5(11) . .
F1A C2 F2A 109.6(10) . .
F3A C2 F2A 103.7(10) . .
F2 C2 F1 108.4(3) . .
F3 C2 F1 105.4(3) . .
F1A C2 C1 114.7(7) . .
F2 C2 C1 110.0(3) . .
F3 C2 C1 112.0(3) . .
F2B C2 C1 114.2(12) . .
F1B C2 C1 109.3(9) . .
F3A C2 C1 111.8(7) . .
F3B C2 C1 115.5(8) . .
F2A C2 C1 108.6(9) . .
F1 C2 C1 111.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.020(2) .
Mg1 O3W 2.044(2) .
Mg1 O2W 2.0842(15) .
Mg1 O2W 2.0842(15) 2_656
Mg1 O1 2.0987(14) .
Mg1 O1 2.0987(14) 2_656
Mg1 H2A 2.3526 .
O1W H1 0.7781 .
O2W H2A 0.7939 .
O2W H2B 0.7914 .
O3W H3 0.7836 .
O1 C1 1.251(2) .
O2 C1 1.226(3) .
C1 C2 1.548(3) .
C2 F1A 1.285(11) .
C2 F2 1.312(5) .
C2 F3 1.315(5) .
C2 F2B 1.316(16) .
C2 F1B 1.332(13) .
C2 F3A 1.336(11) .
C2 F3B 1.336(14) .
C2 F2A 1.343(13) .
C2 F1 1.346(5) .
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
O2W H2A O1 0.79 2.08 2.792(2) 149.4 6_565
O2W H2B O2 0.79 1.92 2.687(2) 164.8 7_566
O1W H1 O2 0.78 2.11 2.7313(16) 137.1 .
O3W H3 O2W 0.78 2.11 2.7999(16) 147.9 5_666
O1W H1 O2 0.78 2.11 2.7313(16) 137.1 .
O2W H2B O2 0.79 1.92 2.687(2) 164.8 7_566
O2W H2B F1 0.79 2.64 3.131(5) 121.7 7_566
O3W H3 O2W 0.78 2.11 2.7999(16) 147.9 5_666
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(3)
Mg1 O1 C1 C2 169.79(15)
O2 C1 C2 F1A 12.5(12)
O1 C1 C2 F1A -167.3(12)
O2 C1 C2 F2 99.8(6)
O1 C1 C2 F2 -80.0(5)
O2 C1 C2 F3 -137.7(5)
O1 C1 C2 F3 42.4(5)
O2 C1 C2 F2B -51(2)
O1 C1 C2 F2B 129(2)
O2 C1 C2 F1B 64.8(13)
O1 C1 C2 F1B -115.0(13)
O2 C1 C2 F3A 135.8(14)
O1 C1 C2 F3A -44.1(14)
O2 C1 C2 F3B 179.7(16)
O1 C1 C2 F3B -0.2(16)
O2 C1 C2 F2A -110.5(12)
O1 C1 C2 F2A 69.7(12)
O2 C1 C2 F1 -20.2(5)
O1 C1 C2 F1 160.0(4)
