Fumarato and phthalato bridged dinuclear metal–organic Cu(ii) and Mn(ii) compounds involving infinite fumarate–water assemblies and unusual structure-guiding H-bonded synthons: antiproliferative evaluation and theoretical studies
Baishya, Trishnajyoti; Sharma, Pranay; Gomila, Rosa M.; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Bhattacharyya, Manjit K.; New Journal of Chemistry 46 (2022) 17817–17833; doi:10.1039/D2NJ01860H

data_7061748
_publ_section_title
;
 Fumarato and phthalato bridged dinuclear metal--organic Cu(ii) and Mn(ii)
 compounds involving infinite fumarate--water assemblies and unusual
 structure-guiding H-bonded synthons: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17817
_journal_page_last               17833
_journal_paper_doi               10.1039/D2NJ01860H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C64 H40 Mn2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C64 H44 Mn2 N8 O10'
_chemical_formula_weight         1194.95
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                71.180(3)
_cell_angle_beta                 72.654(3)
_cell_angle_gamma                84.583(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7061(6)
_cell_length_b                   11.7741(6)
_cell_length_c                   11.9924(5)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    294
_cell_measurement_theta_max      68.523
_cell_measurement_theta_min      3.967
_cell_volume                     1365.80(12)
_computing_cell_refinement       'Bruker Apex3, 2016'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33375
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         3.966
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.7221.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0161P)^2^+1.2756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4273
_reflns_number_total             4943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01860h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7061747--7061748.cif.'
_cod_database_code               7061748
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.670
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C9B(H9B), C2A(H2A), C8A(H8A), C9A(H9A), C5A(H5A), C3A(H3A), C6A(H6A),
 C4A(H4A), C8B(H8B), C7A(H7A), C8(H8), C2B(H2B), C7B(H7B), C5(H5), C6(H6),
 C7(H7), C3B(H3B), C5B(H5B), C4B(H4B), C6B(H6B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              77143
_shelx_fab_checksum              90833
_olex2_exptl_crystal_mounting_method
'cryoloop, covered with Parabar 10320 (formerly known as Paratone)'
_olex2_submission_special_instructions 'No special instructions were received'