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) dimethylformamide solvate
Yu, Zhao-Wen; Chang, Ling; Song, Peng; He, Min-Hui; Acta Crystallographica Section E 65 (2009) m485–; doi:10.1107/S1600536809011659

data_2221673
_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)
 dimethylformamide solvate
;
_journal_coeditor_code           GK2199
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_paper_doi               10.1107/S1600536809011659
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C12 H8 N2) (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C20 H14 Cu N2 O5, C3 H7 N O'
_chemical_formula_sum            'C23 H21 Cu N3 O6'
_chemical_formula_weight         498.97
_chemical_name_systematic
;
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) dimethylformamide 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                103.8340(10)
_cell_angle_beta                 109.7640(10)
_cell_angle_gamma                98.6040(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6936(6)
_cell_length_b                   10.9020(12)
_cell_length_c                   11.2800(7)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.31
_cell_volume                     1054.09(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0719P)^2^+0.6371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3452
_reflns_number_total             3687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2199.cif
_cod_data_source_block           I
_cod_database_code               2221673
_cod_database_fobs_code          2221673