Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures, magnetic properties and DFT calculations
Costes, Jean-Pierre; Duhayon, Carine; Vendier, Laure; Mota, Antonio J.; New Journal of Chemistry 42 (2018) 3683–; doi:10.1039/C7NJ04347C

data_7056940
_publ_section_title
;
 Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base
 complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures,
 magnetic properties and DFT calculations
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3683
_journal_paper_doi               10.1039/C7NJ04347C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C25 H27 Cl Mn Ni O11, C H4 O '
_chemical_formula_sum            'C26 H31 Cl Mn Ni O12'
_chemical_formula_weight         684.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.753(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6765(3)
_cell_length_b                   17.0328(4)
_cell_length_c                   14.5948(4)
_cell_measurement_reflns_used    14682
_cell_measurement_temperature    180
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2860.71(13)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28570
_diffrn_reflns_theta_full        28.320
_diffrn_reflns_theta_max         31.466
_diffrn_reflns_theta_min         2.832
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0013797
_refine_ls_shift/su_mean         0.0000682
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 5.16 -1.80 4.30 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0351
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0299
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6869
_reflns_number_total             8953
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0242
_oxford_reflns_number_all        8937
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7nj04347c1.cif
_cod_data_source_block           cpd5
_cod_depositor_comments
'Adding full bibliography for 7056937--7056940.cif.'
_cod_original_cell_volume        2860.71(8)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C26 H31 Cl1 Mn1 Ni1 O12'
_cod_database_code               7056940