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#$Date: 2021-08-30 10:58:10 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564429.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_1564429
loop_
_publ_author_name
'Shen, Lei'
'Chen, Jianjiao'
'Zou, Zhenyuan'
'Ke, Zhen'
'Wei, Bo'
'Yang, Jie'
'Zou, Dengfeng'
_publ_section_title
;
 Synthesis and anticancer property of three new Ca (II) compounds derived
 from tetrazole carboxylate ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119659
_journal_paper_doi               10.1016/j.ica.2020.119659
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C16 H18 Ca N12 O6'
_chemical_formula_sum            'C16 H18 Ca N12 O6'
_chemical_formula_weight         514.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.91(3)
_cell_angle_beta                 90.86(3)
_cell_angle_gamma                95.17(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8247(16)
_cell_length_b                   10.101(2)
_cell_length_c                   14.815(3)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1148.2(4)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_sigmaI/netI    0.1937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9363
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2464
_reflns_number_gt                1974
_reflns_number_total             3999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-509-119659.cif
_cod_data_source_block           1
_cod_database_code               1564429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.24975(17) 0.51408(15) 0.47413(10) 0.0314(5) Uani 1 1 d . . .
O1 O 0.5013(6) 0.5562(5) 0.5973(3) 0.0381(13) Uani 1 1 d . . .
O3 O -0.0064(6) 0.3726(5) 0.5399(3) 0.0416(14) Uani 1 1 d . . .
O4 O 0.2539(6) 0.3013(5) 0.5359(3) 0.0428(14) Uani 1 1 d . . .
O2 O 0.2438(6) 0.6070(5) 0.6426(3) 0.0478(15) Uani 1 1 d . . .
N8 N 0.1674(8) 0.1020(6) 0.6288(5) 0.0422(17) Uani 1 1 d . . .
O5 O 0.1141(6) 0.3885(5) 0.3327(3) 0.0449(14) Uani 1 1 d . . .
H5B H -0.0078 0.3772 0.3398 0.067 Uiso 1 1 d R . .
H5A H 0.1574 0.3015 0.3193 0.067 Uiso 1 1 d R . .
N2 N 0.3461(8) 0.6532(7) 0.8230(4) 0.0411(17) Uani 1 1 d . . .
N1 N 0.1991(8) 0.5993(7) 0.8490(4) 0.0464(18) Uani 1 1 d . . .
N9 N 0.1978(8) 0.0045(7) 0.5622(5) 0.0502(18) Uani 1 1 d . . .
O6 O 0.3936(6) 0.7274(5) 0.4469(3) 0.0424(14) Uani 1 1 d . . .
H6C H 0.5088 0.7377 0.4720 0.064 Uiso 1 1 d R . .
H6D H 0.3325 0.8004 0.4763 0.064 Uiso 1 1 d R . .
N11 N 0.7790(8) -0.1229(7) 0.7367(5) 0.059(2) Uani 1 1 d . . .
N12 N 0.5621(8) 0.0738(7) 0.8101(5) 0.0532(19) Uani 1 1 d . . .
N7 N 0.2811(8) 0.1236(6) 0.6994(4) 0.0449(17) Uani 1 1 d . . .
C9 C 0.1020(9) 0.2952(7) 0.5592(5) 0.0308(18) Uani 1 1 d . . .
C13 C 0.5356(9) 0.0016(7) 0.7256(6) 0.0393(19) Uani 1 1 d . . .
C4 C 0.1420(10) 0.7018(9) 0.9029(5) 0.042(2) Uani 1 1 d . . .
C1 C 0.3937(9) 0.5832(7) 0.6575(5) 0.0321(18) Uani 1 1 d . . .
C12 C 0.3867(9) 0.0265(7) 0.6717(5) 0.0362(19) Uani 1 1 d . . .
N10 N 0.3377(8) -0.0468(6) 0.5892(5) 0.0491(18) Uani 1 1 d . . .
N3 N 0.3788(9) 0.7828(7) 0.8567(5) 0.065(2) Uani 1 1 d . . .
N4 N 0.2488(10) 0.8148(8) 0.9091(5) 0.071(2) Uani 1 1 d . . .
C2 C 0.4580(9) 0.5829(8) 0.7565(5) 0.044(2) Uani 1 1 d . . .
H2A H 0.5715 0.6339 0.7646 0.053 Uiso 1 1 calc R . .
C15 C 0.8007(11) -0.0514(9) 0.8205(7) 0.057(2) Uani 1 1 d . . .
H15A H 0.8938 -0.0657 0.8562 0.069 Uiso 1 1 calc R . .
C5 C -0.0241(10) 0.6982(9) 0.9507(6) 0.046(2) Uani 1 1 d . . .
C10 C 0.0348(9) 0.1929(8) 0.6180(5) 0.041(2) Uani 1 1 d . . .
H10A H -0.0615 0.1373 0.5833 0.050 Uiso 1 1 calc R . .
C16 C 0.6936(11) 0.0427(9) 0.8578(6) 0.055(2) Uani 1 1 d . . .
H16A H 0.7136 0.0860 0.9182 0.066 Uiso 1 1 calc R . .
N6 N -0.0551(10) 0.8066(9) 1.0111(6) 0.077(3) Uani 1 1 d . . .
C14 C 0.6432(10) -0.0940(8) 0.6896(6) 0.049(2) Uani 1 1 d . . .
H14A H 0.6207 -0.1404 0.6301 0.059 Uiso 1 1 calc R . .
N5 N -0.2986(11) 0.5816(12) 0.9673(7) 0.105(4) Uani 1 1 d . . .
C8 C -0.2081(15) 0.8006(13) 1.0495(7) 0.085(3) Uani 1 1 d . . .
H8A H -0.2354 0.8732 1.0928 0.102 Uiso 1 1 calc R . .
C7 C -0.3251(14) 0.6913(16) 1.0272(8) 0.090(4) Uani 1 1 d . . .
H7A H -0.4302 0.6935 1.0556 0.108 Uiso 1 1 calc R . .
C6 C -0.1407(12) 0.5900(12) 0.9293(7) 0.082(3) Uani 1 1 d . . .
H6A H -0.1122 0.5174 0.8864 0.098 Uiso 1 1 calc R . .
C11 C -0.0330(11) 0.2535(9) 0.7077(6) 0.064(3) Uani 1 1 d . . .
H11A H -0.0741 0.1836 0.7405 0.097 Uiso 1 1 d R . .
H11B H 0.0593 0.3096 0.7425 0.097 Uiso 1 1 d R . .
H11C H -0.1246 0.3074 0.6985 0.097 Uiso 1 1 d R . .
C3 C 0.4809(11) 0.4411(9) 0.7716(6) 0.061(3) Uani 1 1 d . . .
H3A H 0.5234 0.4417 0.8328 0.092 Uiso 1 1 d R . .
H3B H 0.3702 0.3906 0.7624 0.092 Uiso 1 1 d R . .
H3C H 0.5589 0.3999 0.7284 0.092 Uiso 1 1 d R . .
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'
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
O3 Ca1 O1 144.95(18) 2_566 2_666
O3 Ca1 O5 77.78(18) 2_566 .
O1 Ca1 O5 82.30(16) 2_666 .
O3 Ca1 O6 81.83(16) 2_566 .
O1 Ca1 O6 78.30(17) 2_666 .
O5 Ca1 O6 110.03(18) . .
O3 Ca1 O4 124.97(17) 2_566 .
O1 Ca1 O4 83.12(17) 2_666 .
O5 Ca1 O4 89.89(18) . .
O6 Ca1 O4 150.36(17) . .
O3 Ca1 O2 85.86(17) 2_566 .
O1 Ca1 O2 122.53(17) 2_666 .
O5 Ca1 O2 151.48(17) . .
O6 Ca1 O2 90.24(17) . .
O4 Ca1 O2 80.49(18) . .
O3 Ca1 O1 131.59(18) 2_566 .
O1 Ca1 O1 71.60(18) 2_666 .
O5 Ca1 O1 150.61(17) . .
O6 Ca1 O1 78.21(16) . .
O4 Ca1 O1 74.09(17) . .
O2 Ca1 O1 50.95(15) . .
O3 Ca1 O3 73.86(18) 2_566 .
O1 Ca1 O3 130.17(18) 2_666 .
O5 Ca1 O3 79.42(16) . .
O6 Ca1 O3 151.50(16) . .
O4 Ca1 O3 51.13(15) . .
O2 Ca1 O3 73.63(17) . .
O1 Ca1 O3 107.11(16) . .
O3 Ca1 C1 110.38(19) 2_566 .
O1 Ca1 C1 97.08(19) 2_666 .
O5 Ca1 C1 162.49(19) . .
O6 Ca1 C1 86.82(19) . .
O4 Ca1 C1 72.70(19) . .
O2 Ca1 C1 25.56(16) . .
O1 Ca1 C1 25.77(16) . .
O3 Ca1 C1 87.90(18) . .
O3 Ca1 C9 99.78(19) 2_566 .
O1 Ca1 C9 107.26(19) 2_666 .
O5 Ca1 C9 85.86(19) . .
O6 Ca1 C9 163.91(18) . .
O4 Ca1 C9 25.28(15) . .
O2 Ca1 C9 73.99(19) . .
O1 Ca1 C9 89.12(18) . .
O3 Ca1 C9 25.95(15) . .
C1 Ca1 C9 77.6(2) . .
O3 Ca1 Ca1 39.69(12) 2_566 2_566
O1 Ca1 Ca1 155.17(15) 2_666 2_566
O5 Ca1 Ca1 75.77(12) . 2_566
O6 Ca1 Ca1 120.07(13) . 2_566
O4 Ca1 Ca1 85.30(12) . 2_566
O2 Ca1 Ca1 76.72(12) . 2_566
O1 Ca1 Ca1 125.72(12) . 2_566
O3 Ca1 Ca1 34.18(10) . 2_566
C1 Ca1 Ca1 100.33(15) . 2_566
C9 Ca1 Ca1 60.11(14) . 2_566
O3 Ca1 Ca1 155.21(14) 2_566 2_666
O1 Ca1 Ca1 38.13(12) 2_666 2_666
O5 Ca1 Ca1 119.28(13) . 2_666
O6 Ca1 Ca1 75.47(12) . 2_666
O4 Ca1 Ca1 75.64(12) . 2_666
O2 Ca1 Ca1 84.41(12) . 2_666
O1 Ca1 Ca1 33.47(10) . 2_666
O3 Ca1 Ca1 124.50(12) . 2_666
C1 Ca1 Ca1 59.05(15) . 2_666
C9 Ca1 Ca1 99.35(14) . 2_666
Ca1 Ca1 Ca1 155.14(8) 2_566 2_666
C1 O1 Ca1 160.9(5) . 2_666
C1 O1 Ca1 88.6(4) . .
Ca1 O1 Ca1 108.40(18) 2_666 .
C9 O3 Ca1 166.0(5) . 2_566
C9 O3 Ca1 87.6(4) . .
Ca1 O3 Ca1 106.14(18) 2_566 .
C9 O4 Ca1 96.2(4) . .
C1 O2 Ca1 93.6(4) . .
N9 N8 N7 114.9(6) . .
N9 N8 C10 121.0(7) . .
N7 N8 C10 123.4(6) . .
Ca1 O5 H5B 109.3 . .
Ca1 O5 H5A 109.3 . .
H5B O5 H5A 109.5 . .
N1 N2 N3 113.7(6) . .
N1 N2 C2 124.7(7) . .
N3 N2 C2 121.4(7) . .
C4 N1 N2 102.2(6) . .
N8 N9 N10 105.8(6) . .
Ca1 O6 H6C 109.2 . .
Ca1 O6 H6D 109.3 . .
H6C O6 H6D 109.5 . .
C15 N11 C14 114.0(7) . .
C16 N12 C13 115.5(7) . .
N8 N7 C12 100.8(6) . .
O4 C9 O3 124.5(7) . .
O4 C9 C10 120.6(6) . .
O3 C9 C10 114.9(6) . .
O4 C9 Ca1 58.5(4) . .
O3 C9 Ca1 66.4(4) . .
C10 C9 Ca1 171.1(5) . .
N12 C13 C14 121.7(7) . .
N12 C13 C12 117.8(7) . .
C14 C13 C12 120.5(7) . .
N1 C4 N4 112.3(7) . .
N1 C4 C5 125.2(8) . .
N4 C4 C5 122.4(8) . .
O2 C1 O1 124.9(7) . .
O2 C1 C2 120.0(6) . .
O1 C1 C2 115.0(6) . .
O2 C1 Ca1 60.8(4) . .
O1 C1 Ca1 65.7(4) . .
C2 C1 Ca1 165.7(5) . .
N10 C12 N7 112.1(6) . .
N10 C12 C13 123.6(7) . .
N7 C12 C13 124.3(7) . .
N9 N10 C12 106.4(6) . .
N4 N3 N2 105.5(7) . .
N3 N4 C4 106.3(7) . .
N2 C2 C3 112.9(7) . .
N2 C2 C1 110.8(6) . .
C3 C2 C1 111.2(6) . .
N2 C2 H2A 107.2 . .
C3 C2 H2A 107.2 . .
C1 C2 H2A 107.2 . .
N11 C15 C16 123.8(8) . .
N11 C15 H15A 118.1 . .
C16 C15 H15A 118.1 . .
N6 C5 C6 122.0(8) . .
N6 C5 C4 117.9(8) . .
C6 C5 C4 120.0(8) . .
N8 C10 C11 112.2(7) . .
N8 C10 C9 109.5(6) . .
C11 C10 C9 114.6(7) . .
N8 C10 H10A 106.7 . .
C11 C10 H10A 106.7 . .
C9 C10 H10A 106.7 . .
N12 C16 C15 121.9(8) . .
N12 C16 H16A 119.0 . .
C15 C16 H16A 119.0 . .
C8 N6 C5 115.7(9) . .
N11 C14 C13 123.0(8) . .
N11 C14 H14A 118.5 . .
C13 C14 H14A 118.5 . .
C7 N5 C6 112.9(10) . .
N6 C8 C7 121.8(10) . .
N6 C8 H8A 119.1 . .
C7 C8 H8A 119.1 . .
N5 C7 C8 124.1(10) . .
N5 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C5 C6 N5 123.5(10) . .
C5 C6 H6A 118.3 . .
N5 C6 H6A 118.3 . .
C10 C11 H11A 109.9 . .
C10 C11 H11B 108.0 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 110.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C2 C3 H3A 110.8 . .
C2 C3 H3B 107.2 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 110.4 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O3 2.332(5) 2_566
Ca1 O1 2.339(5) 2_666
Ca1 O5 2.430(5) .
Ca1 O6 2.439(5) .
Ca1 O4 2.479(5) .
Ca1 O2 2.513(5) .
Ca1 O1 2.618(5) .
Ca1 O3 2.651(5) .
Ca1 C1 2.873(8) .
Ca1 C9 2.891(8) .
Ca1 Ca1 3.989(3) 2_566
Ca1 Ca1 4.024(3) 2_666
O1 C1 1.249(8) .
O1 Ca1 2.339(5) 2_666
O3 C9 1.266(7) .
O3 Ca1 2.332(5) 2_566
O4 C9 1.242(7) .
O2 C1 1.242(8) .
N8 N9 1.309(8) .
N8 N7 1.339(8) .
N8 C10 1.470(9) .
O5 H5B 0.9600 .
O5 H5A 0.9600 .
N2 N1 1.319(8) .
N2 N3 1.319(8) .
N2 C2 1.462(9) .
N1 C4 1.311(9) .
N9 N10 1.337(8) .
O6 H6C 0.9600 .
O6 H6D 0.9600 .
N11 C15 1.326(10) .
N11 C14 1.343(10) .
N12 C16 1.331(10) .
N12 C13 1.339(9) .
N7 C12 1.353(8) .
C9 C10 1.526(10) .
C13 C14 1.382(10) .
C13 C12 1.466(10) .
C4 N4 1.341(10) .
C4 C5 1.490(10) .
C1 C2 1.544(10) .
C12 N10 1.346(9) .
N3 N4 1.318(9) .
C2 C3 1.513(11) .
C2 H2A 0.9800 .
C15 C16 1.374(11) .
C15 H15A 0.9300 .
C5 N6 1.333(10) .
C5 C6 1.348(12) .
C10 C11 1.490(10) .
C10 H10A 0.9800 .
C16 H16A 0.9300 .
N6 C8 1.334(12) .
C14 H14A 0.9300 .
N5 C7 1.328(14) .
N5 C6 1.367(11) .
C8 C7 1.360(15) .
C8 H8A 0.9300 .
C7 H7A 0.9300 .
C6 H6A 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
