X-ray Crystal Structure and Magnetic and Photophysical Properties of Novel Copper(II) N-Oxide Adduct [(4-MPyO)2(CuCl2)2(H2O)(C2H5OH)] (4-MPyO = 4-(4-Methoxystyryl)pyridine N-Oxide)
Yakov P. Nizhnik; Anna Szemik-Hojniak; Irena Deperasińska; Lucjan B. Jerzykiewicz; Maria Korabik; Marek Hojniak; Vladimir P. Andreev; Inorganic Chemistry 47 (2008) 2103–2112; doi:10.1021/ic701413m

data_4304071
_publ_section_title
;
X-ray Crystal Structure and Magnetic and Photophysical Properties of Novel
Copper(II) N-Oxide Adduct [(4-MPyO)2(CuCl2)2(H2O)(C2H5OH)] (4-MPyO =
4-(4-Methoxystyryl)pyridine N-Oxide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2103
_journal_page_last               2112
_journal_paper_doi               10.1021/ic701413m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H34 Cl4 Cu2 N2 O6'
_chemical_formula_sum            'C30 H34 Cl4 Cu2 N2 O6'
_chemical_formula_weight         787.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.839(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.467(5)
_cell_length_b                   16.005(5)
_cell_length_c                   14.949(5)
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3214.9(19)
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.171'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Kuma KM4CCD kappa-axis diffractometer'
_diffrn_measurement_method       \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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24340
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

Oxford Diffraion software, CrystAlis 1.171

;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                5423
_reflns_number_total             7490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701413m-file002.cif
_cod_data_source_block           szem08a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304071