#------------------------------------------------------------------------------
#$Date: 2017-04-08 04:10:58 +0300 (Sat, 08 Apr 2017) $
#$Revision: 195267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/99/7119917.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_7119917
loop_
_publ_author_name
'Liu, Yu-Ling'
'Zhang, Wen'
_publ_section_title
;
 Dual stimuli-triggered dielectric switching and sensing in a host-guest
 cyanometallate framework
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC00812K
_journal_year                    2017
_chemical_formula_moiety
'C6 H4 Co N6 O2 Sr, C0.50 H3 N0.50, 0.5(C H6 N), H2 O'
_chemical_formula_sum            'C7 H12 Co N7 O3 Sr'
_chemical_formula_weight         388.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.770(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.877(6)
_cell_length_b                   15.693(15)
_cell_length_c                   11.200(9)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.8199
_cell_volume                     1384(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.6533
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9960
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8052
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0303
_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)+(0.0295P)²+1.6554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2773
_reflns_number_total             3138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00812k2.cif
_cod_data_source_block           1-93K
_cod_database_code               7119917
_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+1/2, -z+1/2'
'-x, -y, -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
C6 C 0.6017(4) 0.24175(18) 0.1993(2) 0.0122(6) Uani 1 1 d . .
C5 C 0.7579(4) 0.15132(18) 0.3694(3) 0.0146(6) Uani 1 1 d . .
C2 C 0.5520(4) 0.07570(19) 0.2055(3) 0.0153(6) Uani 1 1 d . .
C3 C 0.7420(3) 0.14054(17) 0.0304(2) 0.0100(5) Uani 1 1 d . .
C4 C 0.9404(4) 0.21920(18) 0.1978(2) 0.0109(6) Uani 1 1 d . .
C1 C 0.6030(4) 0.55035(19) 0.2991(2) 0.0135(6) Uani 1 1 d . .
N7 N 0.1528(4) 0.1390(2) 0.9780(3) 0.0417(9) Uani 1 1 d . .
H7A H 0.1454 0.1158 1.0502 0.063 Uiso 1 1 calc R U
H7B H 0.0801 0.1132 0.9275 0.063 Uiso 1 1 calc R U
H7C H 0.1276 0.1942 0.9819 0.063 Uiso 1 1 calc R U
Co1 Co 0.74849(5) 0.14579(2) 0.19996(3) 0.00731(10) Uani 1 1 d . .
N6 N 0.5083(3) 0.29750(16) 0.2042(2) 0.0172(5) Uani 1 1 d . .
N5 N 0.7621(4) 0.15672(19) 0.4714(2) 0.0224(6) Uani 1 1 d . .
N4 N 0.0574(3) 0.26242(17) 0.1972(2) 0.0179(6) Uani 1 1 d . .
N3 N 0.2440(3) 0.36355(16) 0.4285(2) 0.0138(5) Uani 1 1 d . .
N2 N 0.0712(4) 0.53646(18) 0.2883(3) 0.0256(6) Uani 1 1 d . .
N1 N 0.5087(3) 0.49461(16) 0.3029(2) 0.0180(5) Uani 1 1 d . .
C7 C 0.3243(4) 0.1288(2) 0.9365(3) 0.0262(7) Uani 1 1 d . .
H7D H 0.3995 0.1662 0.9808 0.039 Uiso 1 1 calc R U
H7E H 0.3267 0.1427 0.8531 0.039 Uiso 1 1 calc R U
H7F H 0.3602 0.0709 0.9482 0.039 Uiso 1 1 calc R U
O1 O 0.3481(3) 0.52112(15) 0.0466(2) 0.0262(5) Uani 1 1 d . .
H1A H 0.2782 0.5170 -0.0124 0.031 Uiso 1 1 d R U
H1B H 0.3387 0.5723 0.0702 0.031 Uiso 1 1 d R U
O2 O -0.0363(3) 0.43222(16) 0.0761(2) 0.0342(6) Uani 1 1 d D .
H2A H -0.0660 0.4382 0.1479 0.041 Uiso 1 1 d DR U
H2B H -0.0696 0.3883 0.0377 0.041 Uiso 1 1 d R U
O3 O 0.1985(3) 0.67309(16) 0.0971(2) 0.0323(6) Uani 1 1 d . .
H3A H 0.2470 0.7179 0.0727 0.039 Uiso 1 1 d R U
H3B H 0.1519 0.6781 0.1642 0.039 Uiso 1 1 d R U
Sr1 Sr 0.24904(3) 0.40452(2) 0.19587(2) 0.00792(8) Uani 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'
Co Co 0.3494 0.9721 '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
N6 C6 Co1 176.0(3) . .
N5 C5 Co1 178.3(3) . .
N2 C2 Co1 176.6(3) 2_545 .
N3 C3 Co1 177.5(3) 4_665 .
N4 C4 Co1 179.0(3) 1_655 .
N1 C1 Co1 176.6(3) . 2_655
C6 Co1 C5 88.43(12) . .
C6 Co1 C3 91.88(12) . .
C5 Co1 C3 179.30(12) . .
C6 Co1 C1 179.51(12) . 2_645
C5 Co1 C1 91.46(12) . 2_645
C3 Co1 C1 88.23(12) . 2_645
C6 Co1 C4 90.20(14) . .
C5 Co1 C4 88.76(12) . .
C3 Co1 C4 90.61(12) . .
C1 Co1 C4 89.32(14) 2_645 .
C6 Co1 C2 87.87(14) . .
C5 Co1 C2 90.01(12) . .
C3 Co1 C2 90.63(12) . .
C1 Co1 C2 92.61(14) 2_645 .
C4 Co1 C2 177.73(12) . .
C6 N6 Sr1 168.6(2) . .
C5 N5 Sr1 154.6(3) . 4_666
C4 N4 Sr1 160.4(2) 1_455 .
C3 N3 Sr1 169.4(2) 4_566 .
C2 N2 Sr1 150.8(3) 2 .
C1 N1 Sr1 148.6(2) . .
O1 Sr1 O2 79.90(9) . .
O1 Sr1 N6 102.81(9) . .
O2 Sr1 N6 140.67(8) . .
O1 Sr1 N3 143.31(8) . .
O2 Sr1 N3 119.93(9) . .
N6 Sr1 N3 81.27(8) . .
O1 Sr1 N4 139.60(8) . .
O2 Sr1 N4 70.60(9) . .
N6 Sr1 N4 84.62(10) . .
N3 Sr1 N4 76.78(8) . .
O1 Sr1 N5 68.44(10) . 4_565
O2 Sr1 N5 68.78(9) . 4_565
N6 Sr1 N5 75.81(8) . 4_565
N3 Sr1 N5 145.23(9) . 4_565
N4 Sr1 N5 75.37(9) . 4_565
O1 Sr1 N2 82.99(10) . .
O2 Sr1 N2 67.97(9) . .
N6 Sr1 N2 151.15(9) . .
N3 Sr1 N2 77.88(9) . .
N4 Sr1 N2 109.44(10) . .
N5 Sr1 N2 131.33(9) 4_565 .
O1 Sr1 N1 71.59(9) . .
O2 Sr1 N1 139.28(9) . .
N6 Sr1 N1 75.31(10) . .
N3 Sr1 N1 74.43(8) . .
N4 Sr1 N1 146.93(8) . .
N5 Sr1 N1 122.95(9) 4_565 .
N2 Sr1 N1 80.01(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 N6 1.146(4) .
C6 Co1 1.898(3) .
C5 N5 1.145(4) .
C5 Co1 1.899(3) .
C2 N2 1.153(4) 2_545
C2 Co1 1.902(3) .
C3 N3 1.145(4) 4_665
C3 Co1 1.900(3) .
C4 N4 1.145(4) 1_655
C4 Co1 1.901(3) .
C1 N1 1.149(4) .
C1 Co1 1.900(3) 2_655
N7 C7 1.451(4) .
Co1 C1 1.900(3) 2_645
N6 Sr1 2.644(3) .
N5 Sr1 2.697(3) 4_666
N4 C4 1.145(4) 1_455
N4 Sr1 2.693(3) .
N3 C3 1.145(4) 4_566
N3 Sr1 2.685(3) .
N2 C2 1.153(4) 2
N2 Sr1 2.722(3) .
N1 Sr1 2.733(3) .
O1 Sr1 2.614(3) .
O2 Sr1 2.618(3) .
Sr1 N5 2.697(3) 4_565
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
O3 H3A N3 0.85 2.29 3.038(4) 147.6 2
O2 H2B O3 0.85 2.04 2.823(4) 153.9 3_565
O2 H2A N2 0.85 2.43 2.986(4) 123.5 .
O1 H1B O3 0.85 1.96 2.727(4) 150.1 .
O1 H1A O2 0.85 2.17 2.872(4) 140.4 3_565
N7 H7C N5 0.89 2.57 3.321(5) 142.2 4_566
N7 H7B N1 0.89 2.25 3.065(4) 151.5 4_566
N7 H7B N3 0.89 2.67 3.251(5) 123.6 4_566
