#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231016.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_7231016
loop_
_publ_author_name
'Clulow, Rebecca'
'Lightfoot, Philip'
_publ_section_title
;
 New sarcosine--metal halide complexes related to ferroelectric TSCC
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4012
_journal_paper_doi               10.1039/C8CE00719E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C9 H21 N3 O6 Sr, 2(Br)'
_chemical_formula_sum            'C9 H21 Br2 N3 O6 Sr'
_chemical_formula_weight         514.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8611(6)
_cell_length_b                   10.5404(7)
_cell_length_c                   36.6110(3)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3419.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            31978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    7.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'The program SADABS-2008/1 - G.M. Sheldrick was used to apply a multi-scan absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0501
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2664
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00719e2.cif
_cod_data_source_block           shelx_CCDC13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231003--7231021.cif.
;
_cod_database_code               7231016
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, 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
Sr2 Sr 0.04518(7) -0.26009(5) 0.62479(2) 0.0206(2) Uani 1 1 d
Br1A Br 0.00657(7) 0.27823(8) 0.54351(2) 0.0368(2) Uani 1 1 d
Br1B Br 0.03484(9) 0.24684(6) 0.70909(2) 0.0340(2) Uani 1 1 d
O1 O 0.2382(8) -0.0900(5) 0.61745(15) 0.076(2) Uani 1 1 d
O2 O 0.4557(7) -0.0088(5) 0.63483(15) 0.0509(13) Uani 1 1 d
C1 C 0.3242(10) -0.0008(6) 0.62558(16) 0.0382(18) Uani 1 1 d
C2 C 0.2521(7) 0.1310(6) 0.62452(19) 0.0313(14) Uani 1 1 d
N1 N 0.3679(6) 0.2315(5) 0.62701(15) 0.0281(11) Uani 1 1 d
C3 C 0.3050(11) 0.3610(7) 0.6263(2) 0.0432(19) Uani 1 1 d
O3A O -0.1175(7) -0.1471(6) 0.58206(16) 0.0739(19) Uani 1 1 d
O4A O -0.3581(6) -0.1384(5) 0.56539(13) 0.0520(14) Uani 1 1 d
C4A C -0.2208(9) -0.1182(6) 0.56101(19) 0.0356(16) Uani 1 1 d
C5A C -0.1701(7) -0.0487(7) 0.52696(17) 0.0290(14) Uani 1 1 d
N2A N -0.2995(6) -0.0087(5) 0.50421(14) 0.0278(11) Uani 1 1 d
C6A C -0.2563(11) 0.0638(9) 0.4713(2) 0.043(2) Uani 1 1 d
O3B O 0.2702(6) -0.3266(5) 0.66201(14) 0.0560(15) Uani 1 1 d
O4B O 0.4893(6) -0.3631(6) 0.68660(15) 0.0661(18) Uani 1 1 d
C4B C 0.3516(8) -0.3704(6) 0.68656(18) 0.0329(15) Uani 1 1 d
C5B C 0.2727(7) -0.4359(6) 0.71782(18) 0.0294(14) Uani 1 1 d
N2B N 0.3818(7) -0.4863(5) 0.74473(15) 0.0308(12) Uani 1 1 d
C6B C 0.3095(10) -0.5510(8) 0.7764(2) 0.0436(19) Uani 1 1 d
H1A H 0.201(7) 0.138(7) 0.600(2) 0.041(19) Uiso 1 1 d
H1B H 0.172(9) 0.155(8) 0.642(2) 0.06(3) Uiso 1 1 d
H2A H 0.440(7) 0.217(6) 0.6040(18) 0.031(17) Uiso 1 1 d
H2B H 0.431(10) 0.218(9) 0.645(3) 0.08(3) Uiso 1 1 d
H3A H 0.247(8) 0.357(6) 0.6071(19) 0.031(19) Uiso 1 1 d
H3B H 0.237(9) 0.380(7) 0.645(2) 0.05(2) Uiso 1 1 d
H4 H 0.367(16) 0.425(15) 0.622(3) 0.15(6) Uiso 1 1 d
H5A H -0.100(7) 0.028(7) 0.5340(17) 0.036(18) Uiso 1 1 d
H6A H -0.112(7) -0.101(6) 0.5153(18) 0.030(18) Uiso 1 1 d
H7A H -0.385(7) 0.043(6) 0.5207(17) 0.038(18) Uiso 1 1 d
H8A H -0.350(7) -0.073(6) 0.4970(17) 0.028(18) Uiso 1 1 d
H9A H -0.211(7) 0.138(7) 0.4777(18) 0.028(18) Uiso 1 1 d
H10A H -0.212(7) 0.021(6) 0.4540(18) 0.026(18) Uiso 1 1 d
H11A H -0.322(8) 0.084(7) 0.456(2) 0.04(2) Uiso 1 1 d
H5B H 0.203(8) -0.383(7) 0.733(2) 0.05(2) Uiso 1 1 d
H6B H 0.195(8) -0.514(7) 0.7127(18) 0.04(2) Uiso 1 1 d
H7B H 0.442(6) -0.428(6) 0.7504(15) 0.013(14) Uiso 1 1 d
H8B H 0.435(7) -0.547(6) 0.7325(16) 0.024(16) Uiso 1 1 d
H9B H 0.246(9) -0.502(8) 0.790(2) 0.05(2) Uiso 1 1 d
H10B H 0.250(8) -0.639(7) 0.7709(18) 0.04(2) Uiso 1 1 d
H11B H 0.371(12) -0.573(11) 0.792(3) 0.10(4) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
O3A Sr2 O1 89.1(2) . .
O3A Sr2 O3B 162.3(2) . .
O1 Sr2 O3B 73.4(2) . .
O3A Sr2 O4A 81.8(2) . 8_655
O1 Sr2 O4A 88.81(18) . 8_655
O3B Sr2 O4A 94.48(19) . 8_655
O3A Sr2 O2 111.7(2) . 8
O1 Sr2 O2 154.5(2) . 8
O3B Sr2 O2 84.46(19) . 8
O4A Sr2 O2 80.25(17) 8_655 8
O3A Sr2 O4B 101.4(2) . 8
O1 Sr2 O4B 82.43(19) . 8
O3B Sr2 O4B 79.77(18) . 8
O4A Sr2 O4B 170.59(17) 8_655 8
O2 Sr2 O4B 106.4(2) 8 8
O3A Sr2 O3B 69.84(19) . 8
O1 Sr2 O3B 113.3(2) . 8
O3B Sr2 O3B 119.5(2) . 8
O4A Sr2 O3B 142.98(16) 8_655 8
O2 Sr2 O3B 88.45(17) 8 8
O4B Sr2 O3B 45.40(14) 8 8
O3A Sr2 C4B 85.7(2) . 8
O1 Sr2 C4B 97.87(19) . 8
O3B Sr2 C4B 99.46(18) . 8
O4A Sr2 C4B 165.77(17) 8_655 8
O2 Sr2 C4B 98.16(17) 8 8
O4B Sr2 C4B 22.25(15) 8 8
O3B Sr2 C4B 23.16(15) 8 8
O3A Sr2 O1 71.37(19) . 8
O1 Sr2 O1 160.4(2) . 8
O3B Sr2 O1 126.13(17) . 8
O4A Sr2 O1 90.40(16) 8_655 8
O2 Sr2 O1 43.71(16) 8 8
O4B Sr2 O1 99.00(16) 8 8
O3B Sr2 O1 58.70(14) 8 8
C4B Sr2 O1 79.08(15) 8 8
O3A Sr2 C1 91.7(2) . 8
O1 Sr2 C1 171.89(19) . 8
O3B Sr2 C1 105.14(18) . 8
O4A Sr2 C1 83.32(16) 8_655 8
O2 Sr2 C1 21.17(16) 8 8
O4B Sr2 C1 105.30(18) 8 8
O3B Sr2 C1 74.49(16) 8 8
C4B Sr2 C1 90.23(16) 8 8
O1 Sr2 C1 22.64(16) 8 8
O3A Sr2 C4A 96.0(2) . 8_655
O1 Sr2 C4A 77.13(19) . 8_655
O3B Sr2 C4A 77.40(18) . 8_655
O4A Sr2 C4A 18.56(17) 8_655 8_655
O2 Sr2 C4A 85.90(16) 8 8_655
O4B Sr2 C4A 152.84(17) 8 8_655
O3B Sr2 C4A 161.54(16) 8 8_655
C4B Sr2 C4A 174.65(17) 8 8_655
O1 Sr2 C4A 106.27(15) 8 8_655
C1 Sr2 C4A 94.76(16) 8 8_655
O3A Sr2 Sr2 124.55(16) . 8_655
O1 Sr2 Sr2 43.94(18) . 8_655
O3B Sr2 Sr2 38.87(13) . 8_655
O4A Sr2 Sr2 71.76(13) 8_655 8_655
O2 Sr2 Sr2 110.55(13) 8 8_655
O4B Sr2 Sr2 99.37(11) 8 8_655
O3B Sr2 Sr2 144.44(9) 8 8_655
C4B Sr2 Sr2 121.49(12) 8 8_655
O1 Sr2 Sr2 152.20(9) 8 8_655
C1 Sr2 Sr2 130.59(13) 8 8_655
C4A Sr2 Sr2 53.47(12) 8_655 8_655
C1 O1 Sr2 159.5(5) . .
C1 O1 Sr2 80.2(5) . 8_655
Sr2 O1 Sr2 102.8(2) . 8_655
C1 O2 Sr2 108.6(5) . 8_655
O2 C1 O1 126.8(8) . .
O2 C1 C2 118.1(6) . .
O1 C1 C2 115.1(7) . .
O2 C1 Sr2 50.2(4) . 8_655
O1 C1 Sr2 77.1(5) . 8_655
C2 C1 Sr2 166.7(5) . 8_655
N1 C2 C1 111.1(5) . .
C3 N1 C2 113.6(6) . .
C4A O3A Sr2 163.6(6) . .
C4A O4A Sr2 120.4(4) . 8
O3A C4A O4A 127.0(7) . .
O3A C4A C5A 114.4(7) . .
O4A C4A C5A 118.6(6) . .
O3A C4A Sr2 86.0(5) . 8
O4A C4A Sr2 41.0(3) . 8
C5A C4A Sr2 159.3(5) . 8
N2A C5A C4A 111.8(5) . .
C6A N2A C5A 114.0(6) . .
C4B O3B Sr2 163.0(5) . .
C4B O3B Sr2 88.3(4) . 8_655
Sr2 O3B Sr2 108.63(17) . 8_655
C4B O4B Sr2 102.5(4) . 8_655
O4B C4B O3B 123.8(7) . .
O4B C4B C5B 119.4(6) . .
O3B C4B C5B 116.8(6) . .
O4B C4B Sr2 55.3(3) . 8_655
O3B C4B Sr2 68.6(4) . 8_655
C5B C4B Sr2 174.6(5) . 8_655
N2B C5B C4B 111.5(5) . .
C5B N2B C6B 113.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr2 O3A 2.438(5) .
Sr2 O1 2.492(6) .
Sr2 O3B 2.515(5) .
Sr2 O4A 2.570(5) 8_655
Sr2 O2 2.587(5) 8
Sr2 O4B 2.656(5) 8
Sr2 O3B 2.937(6) 8
Sr2 C4B 3.154(7) 8
Sr2 O1 3.157(8) 8
Sr2 C1 3.192(8) 8
Sr2 C4A 3.376(7) 8_655
Sr2 Sr2 4.4356(3) 8_655
O1 C1 1.247(9) .
O1 Sr2 3.157(8) 8_655
O2 C1 1.216(9) .
O2 Sr2 2.588(5) 8_655
C1 C2 1.529(10) .
C1 Sr2 3.192(8) 8_655
C2 N1 1.477(8) .
N1 C3 1.476(8) .
O3A C4A 1.235(9) .
O4A C4A 1.246(9) .
O4A Sr2 2.570(5) 8
C4A C5A 1.514(9) .
C4A Sr2 3.376(7) 8
C5A N2A 1.479(8) .
N2A C6A 1.476(8) .
O3B C4B 1.241(8) .
O3B Sr2 2.937(6) 8_655
O4B C4B 1.223(8) .
O4B Sr2 2.656(5) 8_655
C4B C5B 1.508(9) .
C4B Sr2 3.154(7) 8_655
C5B N2B 1.479(8) .
N2B C6B 1.489(9) .
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
N1 H2A Br1A 1.07(6) 2.29(7) 3.296(5) 156(5) 8_665
N1 H2B Br1B 0.87(9) 2.55(10) 3.357(6) 154(8) 8_665
N2A H7A Br1A 1.11(7) 2.28(7) 3.305(6) 153(5) 8_565
N2A H8A Br1A 0.85(6) 2.57(7) 3.386(6) 161(6) 4_446
N2B H7B Br1B 0.84(6) 2.55(6) 3.327(6) 153(5) 3_556
N2B H8B Br1B 0.91(6) 2.44(6) 3.329(6) 165(5) 8_655
