#------------------------------------------------------------------------------
#$Date: 2017-02-01 06:54:13 +0200 (Wed, 01 Feb 2017) $
#$Revision: 191173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041905.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_7041905
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_moiety         'Mg, 2 C2 O2 F3, 4 H2 O'
_chemical_formula_sum            'C4 H8 F6 Mg O8'
_chemical_formula_weight         322.41
_chemical_name_systematic        magnesium(ii)-tetraaquo-bistrifluoroacetate
_chemical_properties_physical    ', Deliquescent'
_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                 118.849(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2064(6)
_cell_length_b                   12.6063(6)
_cell_length_c                   8.3132(4)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.46
_cell_measurement_theta_min      2.395
_cell_volume                     1212.25(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.390
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.259
_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    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.0059(10)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1313
_reflns_number_total             1511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04152c2.cif
_cod_data_source_block           MgTFA2_300K
_cod_original_cell_volume        1212.24(10)
_cod_database_code               7041905
_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   0.899
_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 0.60404(3) 0.7500 0.03179(15) Uani 1 2 d S T P . .
O1W O 0.5000 0.76438(9) 0.7500 0.0574(3) Uani 1 2 d S T P . .
H1 H 0.4445 0.7985 0.7448 0.086 Uiso 1 1 d R U . . .
O2W O 0.39192(6) 0.59973(5) 0.46705(10) 0.03848(19) Uani 1 1 d . . . . .
H2A H 0.3648 0.5400 0.4249 0.058 Uiso 1 1 d R U . . .
H2B H 0.3447 0.6488 0.4153 0.058 Uiso 1 1 d R U . . .
O3W O 0.5000 0.44119(8) 0.7500 0.0414(3) Uani 1 2 d S T P . .
H3 H 0.5252 0.4058 0.6938 0.062 Uiso 1 1 d R U . . .
O1 O 0.35844(6) 0.59883(5) 0.79884(11) 0.0401(2) Uani 1 1 d . . . . .
O2 O 0.28049(7) 0.75922(7) 0.70991(14) 0.0576(3) Uani 1 1 d . . . . .
C1 C 0.28211(8) 0.66778(9) 0.75993(14) 0.0398(2) Uani 1 1 d D . . . .
C2 C 0.17672(12) 0.63029(13) 0.7767(2) 0.0640(4) Uani 1 1 d D U . . .
F1 F 0.1259(5) 0.7150(3) 0.8122(11) 0.0847(14) Uani 0.533(11) 1 d D U P A 1
F2 F 0.1018(4) 0.5850(6) 0.6201(9) 0.1192(19) Uani 0.533(11) 1 d D U P A 1
F3 F 0.2014(5) 0.5654(5) 0.9080(12) 0.100(2) Uani 0.533(11) 1 d D U P A 1
F1A F 0.0920(5) 0.6945(6) 0.7110(18) 0.080(3) Uani 0.302(11) 1 d D U P A 2
F2A F 0.1384(9) 0.5376(8) 0.6998(17) 0.099(3) Uani 0.302(11) 1 d D U P A 2
F3A F 0.2180(10) 0.6064(10) 0.9613(11) 0.097(3) Uani 0.302(11) 1 d D U P A 2
F1B F 0.1642(13) 0.6695(17) 0.906(2) 0.115(5) Uani 0.165(7) 1 d D U P A 3
F2B F 0.0796(7) 0.6452(12) 0.6172(14) 0.075(3) Uani 0.165(7) 1 d D U P A 3
F3B F 0.1728(9) 0.5229(8) 0.801(2) 0.075(3) Uani 0.165(7) 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 91.50(2) . 2_656
O3W Mg1 O2W 88.50(2) . 2_656
O1W Mg1 O2W 91.50(2) . .
O3W Mg1 O2W 88.50(2) . .
O2W Mg1 O2W 177.01(4) 2_656 .
O1W Mg1 O1 91.80(2) . .
O3W Mg1 O1 88.20(2) . .
O2W Mg1 O1 88.26(3) 2_656 .
O2W Mg1 O1 91.64(3) . .
O1W Mg1 O1 91.80(2) . 2_656
O3W Mg1 O1 88.20(2) . 2_656
O2W Mg1 O1 91.64(3) 2_656 2_656
O2W Mg1 O1 88.26(3) . 2_656
O1 Mg1 O1 176.41(4) . 2_656
Mg1 O1W H1 121.1 . .
Mg1 O2W H2A 114.8 . .
Mg1 O2W H2B 119.8 . .
H2A O2W H2B 112.9 . .
Mg1 O3W H3 122.8 . .
C1 O1 Mg1 127.68(7) . .
O2 C1 O1 128.59(10) . .
O2 C1 C2 116.90(10) . .
O1 C1 C2 114.51(10) . .
F1A C2 F2A 107.8(4) . .
F3 C2 F2 109.0(3) . .
F1B C2 F2B 109.3(8) . .
F3 C2 F1 105.4(3) . .
F2 C2 F1 109.7(3) . .
F1B C2 F3B 103.4(8) . .
F2B C2 F3B 101.3(6) . .
F1A C2 F3A 114.0(5) . .
F2A C2 F3A 101.4(5) . .
F1B C2 C1 116.9(5) . .
F1A C2 C1 114.4(3) . .
F3 C2 C1 114.0(2) . .
F2A C2 C1 112.5(3) . .
F2 C2 C1 108.8(2) . .
F2B C2 C1 110.1(4) . .
F1 C2 C1 109.8(2) . .
F3B C2 C1 114.5(4) . .
F3A C2 C1 106.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.0212(12) .
Mg1 O3W 2.0530(11) .
Mg1 O2W 2.0816(7) 2_656
Mg1 O2W 2.0816(7) .
Mg1 O1 2.0969(7) .
Mg1 O1 2.0969(7) 2_656
O1W H1 0.8321 .
O2W H2A 0.8352 .
O2W H2B 0.8355 .
O3W H3 0.8239 .
O1 C1 1.2496(12) .
O2 C1 1.2221(14) .
C1 C2 1.5384(16) .
C2 F1B 1.262(7) .
C2 F1A 1.272(5) .
C2 F3 1.274(5) .
C2 F2A 1.311(7) .
C2 F2 1.325(5) .
C2 F2B 1.341(8) .
C2 F1 1.367(4) .
C2 F3B 1.372(10) .
C2 F3A 1.392(8) .
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 0.84 2.02 2.7963(10) 154.2 6_565
O2W H2B O2 0.84 1.87 2.6978(10) 170.1 7_566
O1W H1 O2 0.83 2.10 2.7545(8) 135.1 .
O3W H3 O2W 0.82 2.10 2.8363(7) 149.0 5_666
O1W H1 O2 0.83 2.10 2.7545(8) 135.1 .
O2W H2B O2 0.84 1.87 2.6978(10) 170.1 7_566
O2W H2B F1 0.84 2.72 3.220(5) 120.3 7_566
O3W H3 O2W 0.82 2.10 2.8363(7) 149.0 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 -11.70(18)
Mg1 O1 C1 C2 167.71(9)
O2 C1 C2 F1B -70.0(13)
O1 C1 C2 F1B 110.5(13)
O2 C1 C2 F1A 9.6(7)
O1 C1 C2 F1A -169.9(7)
O2 C1 C2 F3 -145.1(5)
O1 C1 C2 F3 35.4(5)
O2 C1 C2 F2A 133.1(7)
O1 C1 C2 F2A -46.4(7)
O2 C1 C2 F2 93.0(4)
O1 C1 C2 F2 -86.5(4)
O2 C1 C2 F2B 55.4(8)
O1 C1 C2 F2B -124.1(8)
O2 C1 C2 F1 -27.1(4)
O1 C1 C2 F1 153.4(4)
O2 C1 C2 F3B 168.8(8)
O1 C1 C2 F3B -10.6(8)
O2 C1 C2 F3A -116.9(6)
O1 C1 C2 F3A 63.6(6)
