SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF CATIONIC HYDRAZONE COPPER COMPLEXES WITH DIVERSE DIIMINE CO-LIGANDS.
Chew, Shin Thung; Lo, Kong Mun; Sinniah, Saravana Kumar; Sim, Kae Shin; Tan, Kong Wai; RSC Adv.  (2014) –; doi:10.1039/C4RA11716F

data_7218741
_publ_section_title
;
 SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF CATIONIC
 HYDRAZONE COPPER COMPLEXES WITH DIVERSE DIIMINE CO-LIGANDS.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11716F
_journal_year                    2014
_chemical_formula_moiety         'C45 H39 Cl Cu F N4 O4 P'
_chemical_formula_sum            'C45 H39 Cl Cu F N4 O4 P'
_chemical_formula_weight         848.76
_chemical_melting_point          473
_chemical_name_systematic
; 
 (5,5'-dimethyl-2,2'-bipyridine)[N-5-(triphenylphosphoniomethyl)-salicylaldehyde 4-fluorobenzoylhydrazonato] copper(II) dihydrate   
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-23 # Formatted by publCIF
;
_cell_angle_alpha                80.534(3)
_cell_angle_beta                 69.109(3)
_cell_angle_gamma                81.430(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7354(4)
_cell_length_b                   13.2515(5)
_cell_length_c                   14.9015(6)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.95
_cell_volume                     1944.14(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  '<i>pubCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15977
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+0.5077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                5431
_reflns_number_total             7184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra11716f2.cif
_cod_data_source_block           lkm4416_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1944.15(13)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7218741