Synthesis and anticancer property of three new Ca (II) compounds derived from tetrazole carboxylate ligands
Shen, Lei; Chen, Jianjiao; Zou, Zhenyuan; Ke, Zhen; Wei, Bo; Yang, Jie; Zou, Dengfeng; Inorganica Chimica Acta 509 (2020) 119659–; doi:10.1016/j.ica.2020.119659

data_1564431
_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         'C31 H26 Ca N15 O7, 2(H2 O)'
_chemical_formula_sum            'C31 H30 Ca N15 O9'
_chemical_formula_weight         796.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                74.33(3)
_cell_angle_beta                 77.61(3)
_cell_angle_gamma                79.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.988(2)
_cell_length_b                   11.080(2)
_cell_length_c                   17.179(3)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.27
_cell_volume                     1949.4(7)
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker Apex DUO II'
_diffrn_measurement_method       'Omiga and phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1553
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12712
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.155
_exptl_absorpt_coefficient_mu    0.231
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       blcok
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.20(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1445
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3465
_refine_ls_wR_factor_ref         0.3892
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4190
_reflns_number_total             6286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-509-119659.cif
_cod_data_source_block           3
_cod_database_code               1564431
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2014-3
_shelx_res_checksum              13849
_shelx_hkl_checksum              41740