Effective inhibitory activity against MCF-7, A549 and HepG2 cancer cells by a phosphomolybdate based hybrid solid.
Joshi, Arti; Gupta, Ruby; Singh, Bharti; Sharma, Deepika; Singh, Monika; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7069–7077; doi:10.1039/d0dt01042a

data_7704267
_publ_section_title
;
 Effective inhibitory activity against MCF-7, A549 and HepG2 cancer cells
 by a phosphomolybdate based hybrid solid.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7069
_journal_page_last               7077
_journal_paper_doi               10.1039/d0dt01042a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'H2 Mo5 O23 P2, 2(C10 H9 N2), C10 H10 N2, 5(H2 O)'
_chemical_formula_sum            'C30 H40 Mo5 N6 O28 P2'
_chemical_formula_weight         1474.32
_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
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-04-29 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.037(2)
_cell_angle_beta                 100.172(2)
_cell_angle_gamma                93.337(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9113(6)
_cell_length_b                   11.7477(7)
_cell_length_c                   20.9842(12)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_cell_volume                     2340.5(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D-8 Quest'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.11
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0323
_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/[\s^2^(Fo^2^)+(0.0231P)^2^+2.5847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9431
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01042a2.cif
_cod_data_source_block           aj111a_0m_a
_cod_depositor_comments          'Adding full bibliography for 7704267.cif.'
_cod_database_code               7704267
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O26(0.5) H26A(0.5) H26B(0.5) O24(0.3) H24A(0.3) H24B(0.3) O25(0.2)
 H25A(0.2) H25B(0.2)
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O26(H26A,
 H26B), O24(H24A,H24B), O25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C1(H1A), C2(H2), C4(H4A), C5(H5), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22A), C24(H24), C25(H25), C27(H27), C28(H28),
 C29(H29), C30(H30)
3.c Idealised tetrahedral OH refined as rotating group:
 O22(H22), O23(H23)
;
_shelx_res_checksum              11371
_olex2_submission_special_instructions 'No special instructions were received'