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_1564430
_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         'C18 H20 Ca N10 O6'
_chemical_formula_sum            'C18 H22 Ca N10 O6'
_chemical_formula_weight         514.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7997(16)
_cell_length_b                   10.537(2)
_cell_length_c                   27.732(5)
_cell_measurement_reflns_used    15380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.27
_cell_volume                     2279.2(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex DUO II'
_diffrn_measurement_method       'Phi and Omiga Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15380
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.469
_exptl_absorpt_coefficient_mu    0.334
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.852
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3202
_reflns_number_total             3788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-509-119659.cif
_cod_data_source_block           2
_cod_database_code               1564430
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014-3
_shelx_res_checksum              76709
_shelx_hkl_checksum              62346