Aqua(furan-2-carboxylato-κ<i>O</i>)(furan-2-carboxylato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) methanol hemisolvate
Li, Yanfei; Sun, Junshan; Feng, Shanghua; Xue, Ruigang; Wang, Jun; Acta Crystallographica Section E 65 (2009) m858–; doi:10.1107/S1600536809024428

data_2222645
_publ_section_title
;Aqua(furan-2-carboxylato-\k<i>O</i>)(furan-2-carboxylato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 methanol hemisolvate
;
_journal_coeditor_code           CV2568
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m858
_journal_paper_doi               10.1107/S1600536809024428
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C5 H3 O3)2 (C12 H8 N2) (H2 O)], 0.5C H4 O'
_chemical_formula_moiety         'C22 H16 Cu N2 O7, 0.5(C H4 O)'
_chemical_formula_sum            'C22.5 H18 Cu N2 O7.5'
_chemical_formula_weight         499.93
_chemical_name_systematic
;Aqua(furan-2-carboxylato-\k<i>O</i>)(furan-2-carboxylato-
\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
methanol
 hemisolvate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   34.129(17)
_cell_length_b                   34.129(17)
_cell_length_c                   14.450(6)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.600
_cell_measurement_theta_min      2.278
_cell_volume                     16831(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43834
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     792
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+46.5236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                4004
_reflns_number_total             7448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2568.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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      'I 41/a'
_cod_original_formula_sum        'C22.50 H18 Cu N2 O7.50'
_cod_database_code               2222645
_cod_database_fobs_code          2222645