#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218677.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_7218677
loop_
_publ_author_name
'Yelisseyev, Alexander P.'
'Jiang, Xingxing'
'Isaenko, Ludmila I.'
'Kang, Lei'
'Bai, Lei'
'Lin, Zheshuai'
'Goloshumova, Alina A.'
'Lobanov, Sergei I.'
'Naumov, Dmitry Y.'
_publ_section_title
;
 Structures and optical properties of two phases of SrMgF4.
;
_journal_issue                   1
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              500
_journal_page_last               508
_journal_paper_doi               10.1039/c4cp04689g
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'F4 Mg Sr'
_chemical_formula_sum            'F4 Mg Sr'
_chemical_formula_weight         187.93
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.937(3)
_cell_length_b                   14.488(9)
_cell_length_c                   5.638(4)
_cell_measurement_temperature    473(2)
_cell_volume                     321.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      473(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            914
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.880
_exptl_absorpt_correction_T_max  0.2653
_exptl_absorpt_correction_T_min  0.1435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.325
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.0232(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         347
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+0.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                339
_reflns_number_total             347
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cp04689g2.cif
_cod_data_source_block           is_high
_cod_depositor_comments
'Adding full bibliography for 7218677--7218678.cif.'
_cod_database_code               7218677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.0000 0.34183(8) 0.04618(13) 0.0216(7) Uani 1 2 d S
Mg1 Mg 0.5000 0.4165(3) 0.5948(7) 0.0134(12) Uani 1 2 d S
F1 F 0.5000 0.3398(4) 0.313(2) 0.020(2) Uani 1 2 d S
F2 F 0.5000 0.5327(5) 0.4291(17) 0.027(2) Uani 1 2 d SU
F3 F 0.5000 0.2999(5) 0.7869(18) 0.0173(19) Uani 1 2 d S
F4 F 0.0000 0.4157(8) 0.613(2) 0.037(3) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sr Sr -1.5307 3.2498 '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
F3 Sr1 F1 69.83(19) 6_554 .
F3 Sr1 F1 69.83(19) 6_554 1_455
F1 Sr1 F1 105.2(4) . 1_455
F3 Sr1 F3 96.81(10) 6_554 1_454
F1 Sr1 F3 165.4(2) . 1_454
F1 Sr1 F3 74.3(3) 1_455 1_454
F3 Sr1 F3 96.81(10) 6_554 1_554
F1 Sr1 F3 74.3(3) . 1_554
F1 Sr1 F3 165.4(2) 1_455 1_554
F3 Sr1 F3 102.4(4) 1_454 1_554
F3 Sr1 F4 147.1(3) 6_554 1_554
F1 Sr1 F4 124.1(2) . 1_554
F1 Sr1 F4 124.1(2) 1_455 1_554
F3 Sr1 F4 64.3(2) 1_454 1_554
F3 Sr1 F4 64.3(2) 1_554 1_554
F3 Sr1 F2 132.96(14) 6_554 2_664
F1 Sr1 F2 65.6(2) . 2_664
F1 Sr1 F2 136.0(3) 1_455 2_664
F3 Sr1 F2 125.2(3) 1_454 2_664
F3 Sr1 F2 57.6(2) 1_554 2_664
F4 Sr1 F2 61.1(3) 1_554 2_664
F3 Sr1 F2 132.96(14) 6_554 2_564
F1 Sr1 F2 136.0(3) . 2_564
F1 Sr1 F2 65.6(2) 1_455 2_564
F3 Sr1 F2 57.6(2) 1_454 2_564
F3 Sr1 F2 125.2(3) 1_554 2_564
F4 Sr1 F2 61.1(3) 1_554 2_564
F2 Sr1 F2 91.0(2) 2_664 2_564
F3 Sr1 F1 60.0(3) 6_554 6_554
F1 Sr1 F1 105.11(11) . 6_554
F1 Sr1 F1 105.11(11) 1_455 6_554
F3 Sr1 F1 61.73(19) 1_454 6_554
F3 Sr1 F1 61.73(19) 1_554 6_554
F4 Sr1 F1 87.1(3) 1_554 6_554
F2 Sr1 F1 118.8(2) 2_664 6_554
F2 Sr1 F1 118.8(2) 2_564 6_554
F3 Sr1 Mg1 132.80(16) 6_554 1_454
F1 Sr1 Mg1 156.89(18) . 1_454
F1 Sr1 Mg1 89.9(2) 1_455 1_454
F3 Sr1 Mg1 35.99(18) 1_454 1_454
F3 Sr1 Mg1 95.4(2) 1_554 1_454
F4 Sr1 Mg1 35.45(5) 1_554 1_454
F2 Sr1 Mg1 91.39(17) 2_664 1_454
F2 Sr1 Mg1 36.6(2) 2_564 1_454
F1 Sr1 Mg1 87.15(19) 6_554 1_454
F3 Sr1 Mg1 132.80(16) 6_554 1_554
F1 Sr1 Mg1 89.9(2) . 1_554
F1 Sr1 Mg1 156.89(18) 1_455 1_554
F3 Sr1 Mg1 95.4(2) 1_454 1_554
F3 Sr1 Mg1 35.99(18) 1_554 1_554
F4 Sr1 Mg1 35.45(5) 1_554 1_554
F2 Sr1 Mg1 36.6(2) 2_664 1_554
F2 Sr1 Mg1 91.39(17) 2_564 1_554
F1 Sr1 Mg1 87.15(19) 6_554 1_554
Mg1 Sr1 Mg1 70.88(9) 1_454 1_554
F3 Sr1 Mg1 29.3(2) 6_554 6_554
F1 Sr1 Mg1 86.78(16) . 6_554
F1 Sr1 Mg1 86.78(16) 1_455 6_554
F3 Sr1 Mg1 78.61(17) 1_454 6_554
F3 Sr1 Mg1 78.61(17) 1_554 6_554
F4 Sr1 Mg1 117.8(3) 1_554 6_554
F2 Sr1 Mg1 132.41(12) 2_664 6_554
F2 Sr1 Mg1 132.41(12) 2_564 6_554
F1 Sr1 Mg1 30.7(2) 6_554 6_554
Mg1 Sr1 Mg1 111.88(9) 1_454 6_554
Mg1 Sr1 Mg1 111.88(9) 1_554 6_554
F2 Mg1 F1 96.0(4) . .
F2 Mg1 F4 91.7(3) . 1_655
F1 Mg1 F4 92.2(4) . 1_655
F2 Mg1 F4 91.7(3) . .
F1 Mg1 F4 92.2(4) . .
F4 Mg1 F4 174.1(6) 1_655 .
F2 Mg1 F3 176.4(4) . .
F1 Mg1 F3 87.7(4) . .
F4 Mg1 F3 88.1(3) 1_655 .
F4 Mg1 F3 88.1(3) . .
F2 Mg1 F2 97.7(2) . 2_665
F1 Mg1 F2 166.3(4) . 2_665
F4 Mg1 F2 87.4(4) 1_655 2_665
F4 Mg1 F2 87.4(4) . 2_665
F3 Mg1 F2 78.6(4) . 2_665
F2 Mg1 Sr1 130.0(2) . 1_656
F1 Mg1 Sr1 115.6(2) . 1_656
F4 Mg1 Sr1 51.7(3) 1_655 1_656
F4 Mg1 Sr1 122.6(3) . 1_656
F3 Mg1 Sr1 47.7(2) . 1_656
F2 Mg1 Sr1 54.37(17) 2_665 1_656
F2 Mg1 Sr1 130.0(2) . 1_556
F1 Mg1 Sr1 115.6(2) . 1_556
F4 Mg1 Sr1 122.6(3) 1_655 1_556
F4 Mg1 Sr1 51.7(3) . 1_556
F3 Mg1 Sr1 47.7(2) . 1_556
F2 Mg1 Sr1 54.37(17) 2_665 1_556
Sr1 Mg1 Sr1 70.88(9) 1_656 1_556
F2 Mg1 Sr1 146.8(3) . 6
F1 Mg1 Sr1 50.8(2) . 6
F4 Mg1 Sr1 89.9(4) 1_655 6
F4 Mg1 Sr1 89.9(4) . 6
F3 Mg1 Sr1 36.9(3) . 6
F2 Mg1 Sr1 115.5(3) 2_665 6
Sr1 Mg1 Sr1 74.73(8) 1_656 6
Sr1 Mg1 Sr1 74.73(8) 1_556 6
F2 Mg1 Sr1 81.7(3) . .
F1 Mg1 Sr1 34.39(11) . .
F4 Mg1 Sr1 123.6(4) 1_655 .
F4 Mg1 Sr1 61.6(3) . .
F3 Mg1 Sr1 101.4(3) . .
F2 Mg1 Sr1 148.95(4) 2_665 .
Sr1 Mg1 Sr1 144.58(12) 1_656 .
Sr1 Mg1 Sr1 102.57(7) 1_556 .
Sr1 Mg1 Sr1 70.04(7) 6 .
F2 Mg1 Sr1 81.7(3) . 1_655
F1 Mg1 Sr1 34.39(11) . 1_655
F4 Mg1 Sr1 61.6(3) 1_655 1_655
F4 Mg1 Sr1 123.6(4) . 1_655
F3 Mg1 Sr1 101.4(3) . 1_655
F2 Mg1 Sr1 148.95(4) 2_665 1_655
Sr1 Mg1 Sr1 102.57(7) 1_656 1_655
Sr1 Mg1 Sr1 144.58(12) 1_556 1_655
Sr1 Mg1 Sr1 70.04(7) 6 1_655
Sr1 Mg1 Sr1 61.99(8) . 1_655
F2 Mg1 Sr1 37.50(17) . 2_665
F1 Mg1 Sr1 116.3(2) . 2_665
F4 Mg1 Sr1 61.4(4) 1_655 2_665
F4 Mg1 Sr1 119.8(4) . 2_665
F3 Mg1 Sr1 140.2(2) . 2_665
F2 Mg1 Sr1 75.4(2) 2_665 2_665
Sr1 Mg1 Sr1 92.56(7) 1_656 2_665
Sr1 Mg1 Sr1 127.72(11) 1_556 2_665
Sr1 Mg1 Sr1 149.58(5) 6 2_665
Sr1 Mg1 Sr1 116.30(10) . 2_665
Sr1 Mg1 Sr1 86.53(7) 1_655 2_665
Mg1 F1 Sr1 119.4(2) . .
Mg1 F1 Sr1 119.4(2) . 1_655
Sr1 F1 Sr1 105.2(4) . 1_655
Mg1 F1 Sr1 98.5(4) . 6
Sr1 F1 Sr1 106.38(18) . 6
Sr1 F1 Sr1 106.38(18) 1_655 6
Mg1 F2 Mg1 140.3(5) . 2_664
Mg1 F2 Sr1 117.4(3) . 2_665
Mg1 F2 Sr1 89.0(2) 2_664 2_665
Mg1 F2 Sr1 117.4(3) . 2_565
Mg1 F2 Sr1 89.0(2) 2_664 2_565
Sr1 F2 Sr1 91.0(2) 2_665 2_565
Mg1 F3 Sr1 113.9(5) . 6
Mg1 F3 Sr1 96.3(2) . 1_656
Sr1 F3 Sr1 121.31(17) 6 1_656
Mg1 F3 Sr1 96.3(2) . 1_556
Sr1 F3 Sr1 121.31(17) 6 1_556
Sr1 F3 Sr1 102.4(4) 1_656 1_556
Mg1 F4 Mg1 174.1(6) 1_455 .
Mg1 F4 Sr1 92.8(3) 1_455 1_556
Mg1 F4 Sr1 92.8(3) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 F3 2.462(8) 6_554
Sr1 F1 2.478(7) .
Sr1 F1 2.478(7) 1_455
Sr1 F3 2.526(6) 1_454
Sr1 F3 2.526(6) 1_554
Sr1 F4 2.669(11) 1_554
Sr1 F2 2.760(5) 2_664
Sr1 F2 2.760(5) 2_564
Sr1 F1 2.941(7) 6_554
Sr1 Mg1 3.395(4) 1_454
Sr1 Mg1 3.395(4) 1_554
Sr1 Mg1 3.753(5) 6_554
Mg1 F2 1.925(9) .
Mg1 F1 1.939(12) .
Mg1 F4 1.9710(15) 1_655
Mg1 F4 1.9710(15) .
Mg1 F3 2.007(9) .
Mg1 F2 2.023(10) 2_665
Mg1 Sr1 3.395(4) 1_656
Mg1 Sr1 3.395(4) 1_556
Mg1 Sr1 3.753(5) 6
Mg1 Sr1 3.823(4) 1_655
Mg1 Sr1 4.026(4) 2_665
F1 Sr1 2.478(7) 1_655
F1 Sr1 2.941(7) 6
F2 Mg1 2.023(10) 2_664
F2 Sr1 2.760(5) 2_665
F2 Sr1 2.760(5) 2_565
F3 Sr1 2.462(8) 6
F3 Sr1 2.526(6) 1_656
F3 Sr1 2.526(6) 1_556
F4 Mg1 1.9710(15) 1_455
F4 Sr1 2.669(11) 1_556
