Di-μ-chloro-bis({3-[(2-hydroxy-1-methyl-2-phenylethyl)iminomethyl]-2-naphtholato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>'}copper(II)) methanol solvate
Shu-An Li; Yi-Cui Jin; Tong-Tao Xu; Da-Qi Wang; Jian Gao; Acta Crystallographica Section E 62 (2006) m3496–m3497; doi:10.1107/S1600536806049543

data_2211678
_publ_section_title
;Di-\m-chloro-bis({3-[(2-hydroxy-1-methyl-2-phenylethyl)iminomethyl]-2-naphtholato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>'}copper(II))
 methanol solvate
;
_journal_coeditor_code           XU2156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3496
_journal_page_last               m3497
_journal_paper_doi               10.1107/S1600536806049543
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C20 H18 N O2)2 Cl2], C H4 O'
_chemical_formula_moiety         'C40 H36 Cl2 Cu2 N2 O4, C H4 O'
_chemical_formula_sum            'C41 H40 Cl2 Cu2 N2 O5'
_chemical_formula_weight         838.73
_chemical_name_systematic
;
Di-\m-chloro-bis({3-[(2-hydroxy-1-methyl-2-phenylethyl)iminomethyl]-
2-naphtholato-\k^3^N,O,O'}copper(II)) methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.410(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.252(5)
_cell_length_b                   8.884(3)
_cell_length_c                   28.866(10)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      2.6
_cell_volume                     3805(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.118
_diffrn_reflns_av_sigmaI/netI    0.163
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19209
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+4.9577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.211
_reflns_number_gt                3217
_reflns_number_total             6695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2156.cif
_cod_data_source_block           I
_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 

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      'P 21/n'
_cod_database_code               2211678
_cod_database_fobs_code          2211678