Synthesis and characterization of bulky salen-type complexes of Co, Cu, Fe, Mn and Ni with amphiphilic solubility properties
Haikarainen, Anssi; Sipilä, Jussi; Pietikäinen, Pekka; Pajunen, Aarne; Mutikainen, Ilpo; Journal of the Chemical Society, Dalton Transactions  (2001) 991–; doi:10.1039/b008167l

data_7702480
_publ_section_title
;
 Synthesis and characterization of bulky salen-type complexes of Co, Cu,
 Fe, Mn and Ni with amphiphilic solubility properties
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              991
_journal_paper_doi               10.1039/b008167l
_journal_year                    2001
_chemical_formula_moiety
;
C62 H62 Cu N2 O2 P2 2+, (Cl 1-)2, 2(C2 H3 N), 1.5(C6 H14 O)
;
_chemical_formula_sum            'C75 H89 Cl2 Cu N4 O3.5 P2'
_chemical_formula_weight         1298.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                95.42(5)
_cell_angle_beta                 116.06(5)
_cell_angle_gamma                88.96(5)
_cell_formula_units_Z            2
_cell_length_a                   14.941(8)
_cell_length_b                   19.023(8)
_cell_length_c                   13.869(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      10.36
_cell_measurement_theta_min      8.33
_cell_volume                     3524(3)
_computing_cell_refinement
;? 
MSC/AFC Diffarctometer Control Software
(Molecular Structure Corporation, 1993a
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a
;
_computing_data_reduction
;? 
TEXSAN PROCESS (Molecular Structure Corporation 1993b)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       2\q/\w
_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  0.086
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9310
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.336
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8953
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1100
_refine_ls_R_factor_obs          0.1100
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3347
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_obs         0.3080
_refine_ls_wR_factor_ref         0.3347
_reflns_number_gt                6634
_reflns_number_total             8953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008167l.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702480
_refine_ls_r-factor_obs          0.1100