(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ<i>O</i>)copper(II)
Zhai, Cui-Ping; Yan, Feng-Mei; Zhao, Pei-Zheng; Acta Crystallographica Section E 64 (2008) m1479–; doi:10.1107/S1600536808034788

data_2219815
_publ_section_title
(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k<i>O</i>)copper(II)
_journal_coeditor_code           CI2692
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1479
_journal_paper_doi               10.1107/S1600536808034788
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C7 H5 O3) (N O3) (C14 H12 N2)]'
_chemical_formula_moiety         'C21 H17 Cu N3 O6'
_chemical_formula_sum            'C21 H17 Cu N3 O6'
_chemical_formula_weight         470.92
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-
\k^2^<i>O</i>,<i>O</i>')(nitrato-\k<i>O</i>)copper(II)
;
_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                78.687(14)
_cell_angle_beta                 70.409(13)
_cell_angle_gamma                63.740(12)
_cell_formula_units_Z            2
_cell_length_a                   9.5940(10)
_cell_length_b                   9.8020(10)
_cell_length_c                   12.3470(10)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.47
_cell_volume                     979.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7393
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.8297
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3129
_reflns_number_total             3613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2692.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               2219815
_cod_database_fobs_code          2219815