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_7056938
_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_absolute_configuration ad
_chemical_formula_moiety         'C36 H36 Cl4 Cu K2 N4 Ni2 O8, 0.5(H2 O)'
_chemical_formula_sum            'C36 H37 Cl4 Cu K2 N4 Ni2 O8.5'
_chemical_formula_weight         1062.68
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.927(5)
_cell_length_b                   47.250(10)
_cell_length_c                   14.055(3)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     16554(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64357
_diffrn_reflns_theta_full        28.197
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_min         1.718
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             8624
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.70
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'Flack (1983), 4841 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0690
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0053279
_refine_ls_shift/su_mean         0.0002679
_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: 
 0.209 0.151 0.796E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0464
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0342
_reflns_limit_h_max              33
_reflns_limit_h_min              0
_reflns_limit_k_max              62
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                8927
_reflns_number_total             10137
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0311
_oxford_reflns_number_all        10107
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7nj04347c1.cif
_cod_data_source_block           cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056937--7056940.cif.
;
_cod_original_cell_volume        16554(3)
_cod_original_sg_symbol_Hall     'F 2 -2d '
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C36 H37 Cl4 Cu1 K2 N4 Ni2 O8.5'
_cod_database_code               7056938