Synthesis, structure, magnetic and biological activity studies of bis-hydrazone derived Cu(ii) and Co(ii) coordination compounds.
Golla, Upendarrao; Adhikary, Amit; Mondal, Amit Kumar; Tomar, Raghuvir Singh; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11849–11863; doi:10.1039/c6dt01496h

data_7039656
_publ_section_title
;
 Synthesis, structure, magnetic and biological activity studies of
 bis-hydrazone derived Cu(ii) and Co(ii) coordination compounds.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11849
_journal_page_last               11863
_journal_paper_doi               10.1039/c6dt01496h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H31 Cu2 N12 O4, 3(Cl O4), H2O'
_chemical_formula_sum            'C32 H33 Cl3 Cu2 N12 O17'
_chemical_formula_weight         1091.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1j9s0m
_audit_creation_date             2016-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9852(7)
_cell_length_b                   17.3596(8)
_cell_length_c                   17.1867(8)
_cell_measurement_reflns_used    6441
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.28
_cell_volume                     4837.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.672
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48914
_diffrn_reflns_point_group_measured_fraction_full 0.672
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+8.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4535
_reflns_number_total             5877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01496h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7039656--7039659.cif.'
_cod_database_code               7039656
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6D(H6DA,H6DB), C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2H(H2H), N4L(H4L), C7D(H7D), N2D(H2D), N4(H4), C5Q(H5Q), C3(H3), C5(H5),
 C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C3K(H3K), C4L(H4LA)
;
_olex2_submission_special_instructions 'No special instructions were received'