#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:46 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231020.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_7231020
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 Ca0.57 N3 O6 Sr0.43, 2(Cl)'
_chemical_formula_sum            'C9 H21 Ca0.57 Cl2 N3 O6 Sr0.43'
_chemical_formula_weight         398.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   8.9965(7)
_cell_length_b                   17.6045(3)
_cell_length_c                   10.3191(15)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1634.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0732
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_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    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             823
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0522
_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          0.1460
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1496
_reflns_number_total             1926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00719e2.cif
_cod_data_source_block           shelx_CCDC17
_cod_depositor_comments
'Adding full bibliography for 7231003--7231021.cif.'
_cod_database_code               7231020
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Ca1 Ca 0.53215(8) 0.7500 0.22769(6) 0.0241(3) Uani 0.566(7) 2 d S T P
Sr1 Sr 0.53215(8) 0.7500 0.22769(6) 0.0241(3) Uani 0.434(7) 2 d S T P
Cl2 Cl 0.99289(9) 0.91641(5) 0.71762(9) 0.0273(3) Uani 1 1 d . . .
O1 O 0.6628(6) 0.7500 0.4244(4) 0.0591(14) Uani 1 2 d S T P
O2 O 0.9024(5) 0.7500 0.4789(4) 0.0402(10) Uani 1 2 d S T P
C1 C 0.7692(7) 0.7500 0.5026(5) 0.0332(12) Uani 1 2 d S T P
C2 C 0.7218(6) 0.7500 0.6438(5) 0.0270(11) Uani 1 2 d S T P
N1 N 0.8492(5) 0.7500 0.7332(4) 0.0242(9) Uani 1 2 d S T P
C3 C 0.8018(7) 0.7500 0.8702(5) 0.0366(13) Uani 1 2 d S T P
O3 O 0.1387(4) 0.6355(2) 0.3697(3) 0.0650(11) Uani 1 1 d . . .
O4 O 0.3731(6) 0.6621(2) 0.3265(3) 0.0785(14) Uani 1 1 d . . .
C4 C 0.2734(6) 0.6238(2) 0.3741(3) 0.0390(10) Uani 1 1 d . . .
C5 C 0.3259(4) 0.5531(2) 0.4466(3) 0.0267(8) Uani 1 1 d . . .
N2 N 0.1986(3) 0.50755(17) 0.4959(3) 0.0265(7) Uani 1 1 d . . .
C6 C 0.2475(6) 0.4407(3) 0.5703(5) 0.0407(10) Uani 1 1 d . . .
H1 H 0.669(4) 0.706(2) 0.669(4) 0.030(10) Uiso 1 1 d . . .
H2 H 0.909(5) 0.709(2) 0.721(4) 0.041(12) Uiso 1 1 d . . .
H3 H 0.743(5) 0.704(3) 0.886(5) 0.052(13) Uiso 1 1 d . . .
H4 H 0.879(7) 0.7500 0.929(5) 0.028(14) Uiso 1 2 d S . P
H5 H 0.396(5) 0.564(2) 0.525(4) 0.040(11) Uiso 1 1 d . . .
H6 H 0.374(4) 0.522(2) 0.390(4) 0.026(10) Uiso 1 1 d . . .
H7 H 0.134(5) 0.540(2) 0.547(4) 0.034(10) Uiso 1 1 d . . .
H8 H 0.142(5) 0.494(2) 0.421(4) 0.030(10) Uiso 1 1 d . . .
H9 H 0.303(6) 0.456(3) 0.642(6) 0.060(16) Uiso 1 1 d . . .
H10 H 0.300(5) 0.411(3) 0.528(5) 0.045(15) Uiso 1 1 d . . .
H11 H 0.163(6) 0.414(3) 0.602(5) 0.055(15) 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
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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Ca1 O4 82.7(2) 7_575 .
O4 Ca1 O1 85.93(15) 7_575 .
O4 Ca1 O1 85.93(15) . .
O4 Ca1 O2 95.09(13) 7_575 6_556
O4 Ca1 O2 95.09(13) . 6_556
O1 Ca1 O2 178.64(18) . 6_556
O4 Ca1 O3 164.24(17) 7_575 6_656
O4 Ca1 O3 82.76(15) . 6_656
O1 Ca1 O3 99.16(11) . 6_656
O2 Ca1 O3 80.09(10) 6_556 6_656
O4 Ca1 O3 82.76(15) 7_575 4_565
O4 Ca1 O3 164.24(17) . 4_565
O1 Ca1 O3 99.16(11) . 4_565
O2 Ca1 O3 80.09(10) 6_556 4_565
O3 Ca1 O3 110.9(2) 6_656 4_565
O4 Ca1 Sr1 49.29(13) 7_575 6_556
O4 Ca1 Sr1 49.29(13) . 6_556
O1 Ca1 Sr1 114.22(14) . 6_556
O2 Ca1 Sr1 67.14(11) 6_556 6_556
O3 Ca1 Sr1 115.56(10) 6_656 6_556
O3 Ca1 Sr1 115.56(10) 4_565 6_556
O4 Ca1 Sr1 124.30(13) 7_575 6_656
O4 Ca1 Sr1 124.30(13) . 6_656
O1 Ca1 Sr1 54.09(14) . 6_656
O2 Ca1 Sr1 124.54(11) 6_556 6_656
O3 Ca1 Sr1 69.65(10) 6_656 6_656
O3 Ca1 Sr1 69.65(10) 4_565 6_656
Sr1 Ca1 Sr1 168.31(3) 6_556 6_656
C1 O1 Ca1 160.2(5) . .
C1 O2 Sr1 130.3(4) . 6_656
C1 O2 Ca1 130.3(4) . 6_656
Sr1 O2 Ca1 0.0 6_656 6_656
O2 C1 O1 128.3(5) . .
O2 C1 C2 117.9(5) . .
O1 C1 C2 113.8(5) . .
O2 C1 Sr1 33.6(3) . 6_656
O1 C1 Sr1 94.7(4) . 6_656
C2 C1 Sr1 151.5(4) . 6_656
N1 C2 C1 112.5(4) . .
N1 C2 H1 103(2) . .
C1 C2 H1 114(2) . .
C2 N1 C3 112.0(4) . .
C2 N1 H2 112(3) . .
C3 N1 H2 108(3) . .
N1 C3 H3 108(3) . .
N1 C3 H4 114(4) . .
H3 C3 H4 107(3) . .
C4 O3 Sr1 122.6(3) . 6_556
C4 O3 Ca1 122.6(3) . 6_556
Sr1 O3 Ca1 0.0 6_556 6_556
C4 O4 Ca1 170.4(4) . .
O4 C4 O3 127.9(4) . .
O4 C4 C5 114.7(5) . .
O3 C4 C5 117.3(4) . .
O4 C4 Sr1 89.1(3) . 6_556
O3 C4 Sr1 39.0(2) . 6_556
C5 C4 Sr1 156.1(3) . 6_556
N2 C5 C4 111.6(3) . .
N2 C5 H5 107(2) . .
C4 C5 H5 115(2) . .
N2 C5 H6 106(2) . .
C4 C5 H6 109(2) . .
H5 C5 H6 108(3) . .
C6 N2 C5 112.3(3) . .
C6 N2 H7 112(2) . .
C5 N2 H7 109(2) . .
C6 N2 H8 112(2) . .
C5 N2 H8 106(2) . .
H7 N2 H8 106(3) . .
N2 C6 H9 110(4) . .
N2 C6 H10 113(4) . .
H9 C6 H10 108(5) . .
N2 C6 H11 110(3) . .
H9 C6 H11 107(4) . .
H10 C6 H11 109(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O4 2.341(3) 7_575
Ca1 O4 2.341(3) .
Ca1 O1 2.346(4) .
Ca1 O2 2.430(4) 6_556
Ca1 O3 2.448(3) 6_656
Ca1 O3 2.448(3) 4_565
Ca1 Sr1 4.5217(4) 6_556
Ca1 Sr1 4.5218(4) 6_656
O1 C1 1.252(7) .
O2 C1 1.223(7) .
O2 Sr1 2.431(4) 6_656
O2 Ca1 2.431(4) 6_656
C1 C2 1.518(7) .
C1 Sr1 3.353(6) 6_656
C2 N1 1.471(6) .
C2 H1 0.95(4) .
N1 C3 1.477(7) .
N1 H2 0.92(4) .
C3 H3 0.98(5) .
C3 H4 0.92(6) .
O3 C4 1.230(6) .
O3 Sr1 2.449(3) 6_556
O3 Ca1 2.449(3) 6_556
O4 C4 1.225(6) .
C4 C5 1.528(5) .
C4 Sr1 3.279(4) 6_556
C5 N2 1.487(5) .
C5 H5 1.04(5) .
C5 H6 0.90(4) .
N2 C6 1.473(5) .
N2 H7 0.97(4) .
N2 H8 0.95(4) .
C6 H9 0.93(6) .
C6 H10 0.83(5) .
C6 H11 0.96(6) .
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 H2 Cl2 0.92(4) 2.33(4) 3.206(2) 161(4) 7_575
N2 H7 Cl2 0.97(4) 2.31(4) 3.233(3) 160(3) 7_475
N2 H8 Cl2 0.95(4) 2.32(4) 3.224(3) 158(3) 3_646
