[2-(3-Methoxy-2-oxidobenzylideneamino)phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) methanol solvate
Jian-Fang Dong; Lianzhi Li; Zhi-Zhen Ji; Hui Cui; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1578–m1578; doi:10.1107/S1600536807020867

data_2213735
_publ_section_title
;[2-(3-Methoxy-2-oxidobenzylideneamino)phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 methanol solvate
;
_journal_coeditor_code           CV2231
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1578
_journal_page_last               m1578
_journal_paper_doi               10.1107/S1600536807020867
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C14 H11 N O3) (C12 H8 N2)], C1 H4 O'
_chemical_formula_moiety         'C26 H19 Cu N3 O3, C H4 O'
_chemical_formula_sum            'C27 H23 Cu N3 O4'
_chemical_formula_weight         517.02
_chemical_name_systematic
;
[2-(3-Methoxy-2-oxidobenzylideneamino)phenolato-\k^3^O,N,O'](1,10-
phenanthroline-\k^2^N,N')copper(II) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.701(3)
_cell_angle_beta                 70.742(3)
_cell_angle_gamma                89.236(3)
_cell_formula_units_Z            2
_cell_length_a                   9.905(3)
_cell_length_b                   10.335(3)
_cell_length_c                   12.094(3)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6155
_cell_measurement_theta_min      2.322
_cell_volume                     1158.8(6)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABADS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0438P)^2^+0.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3134
_reflns_number_total             4012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2231.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2213735
_cod_database_fobs_code          2213735