Aqua(3-formyl-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) methanol solvate
Wu Zhang; Qingxia Cui; Ling Chang; Zhaowen Yu; Acta Crystallographica Section E 64 (2008) m294–m294; doi:10.1107/S1600536807067967

data_2217572
_publ_section_title
;Aqua(3-formyl-2-oxidobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 methanol solvate
;
_journal_coeditor_code           KJ2080
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m294
_journal_page_last               m294
_journal_paper_doi               10.1107/S1600536807067967
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C12 H8 N2) (H2 O)], C H4 O'
_chemical_formula_moiety         'C20 H14 Cu N2 O5, C H4 O'
_chemical_formula_sum            'C21 H18 Cu N2 O6'
_chemical_formula_weight         457.91
_chemical_name_systematic
;
Aqua(3-formyl-2-oxidobenzoato-\k^2^O^1^,O^2^)(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                115.125(2)
_cell_angle_beta                 95.859(2)
_cell_angle_gamma                93.589(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6714(11)
_cell_length_b                   10.3895(13)
_cell_length_c                   11.7617(14)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.38
_cell_volume                     947.7(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                2336
_reflns_number_total             3336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217572
_cod_database_fobs_code          2217572