Structural and luminescence studies of nickel(ii) and copper(ii) complexes with (1R,2R)-cyclohexanediamine derived unsymmetric Schiff base.
Barwiolek, Magdalena; Szlyk, Edward; Muzioł, Tadeusz M; Lis, Tadeusz; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11012–11022; doi:10.1039/c1dt10882d

data_7017022
_publ_section_title
;
 Structural and luminescence studies of nickel(ii) and copper(ii)
 complexes with (1R,2R)-cyclohexanediamine derived unsymmetric Schiff
 base.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11012
_journal_page_last               11022
_journal_paper_doi               10.1039/c1dt10882d
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H22 Cu N2 O2 0.5(C2 H6 O) 1.25(H2 O)'
_chemical_formula_sum            'C25 H27.5 Cu N2 O3.75'
_chemical_formula_weight         479.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.25(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.010(10)
_cell_length_b                   7.611(3)
_cell_length_c                   25.273(11)
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4270(3)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
;
_diffrn_measurement_method       '\w and \f'
_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  0.1565
_diffrn_reflns_av_sigmaI/netI    0.2877
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21463
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.92
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0760
_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^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3161
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10882d.txt
_cod_data_source_block           toruncua
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C25 H27.50 Cu N2 O3.75'
_cod_database_code               7017022