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_7218740
_publ_section_title
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 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         'C47 H39 Cl Cu F N4 O4 P'
_chemical_formula_sum            'C47 H39 Cl Cu F N4 O4 P'
_chemical_formula_weight         872.78
_chemical_melting_point          423.5(5)
_chemical_name_systematic
; 
 (1,10-phenanthroline)[5-(triphenylphosphoniomethyl)-salicylaldehyde 4-fluorobenzoylhydrazonato] copper(II) monohydrate ethanol 
;
_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
_cell_angle_alpha                107.7460(10)
_cell_angle_beta                 98.8120(10)
_cell_angle_gamma                91.6650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3225(8)
_cell_length_b                   14.0607(11)
_cell_length_c                   14.8610(11)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.42
_cell_volume                     2023.5(3)
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19708
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+2.8083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                5461
_reflns_number_total             7510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra11716f2.cif
_cod_data_source_block           lkm4040_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '423 - 424' was changed to '423.5(5)'
- the average value was taken and precision was
estimated.

'_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_sg_symbol_H-M      'P-1   '
_cod_database_code               7218740