(2,2'-Biquinoline-κ^2^<i>N</i>,<i>N</i>')bis(nitrato-κ^2^<i>O</i>,<i>O</i>')copper(II)
Yanko Moreno; Yimmy Salgado; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m487–m489; doi:10.1107/S0108270107046513

data_2016239
_publ_section_title
(2,2'-Biquinoline-\k^2^<i>N</i>,<i>N</i>')bis(nitrato-\k^2^<i>O</i>,<i>O</i>')copper(II)
_journal_coeditor_code           DN3060
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m487
_journal_page_last               m489
_journal_paper_doi               10.1107/S0108270107046513
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N O3)2 (C18 H12 N2)]'
_chemical_formula_moiety         'C18 H12 Cu N4 O6'
_chemical_formula_sum            'C18 H12 Cu N4 O6'
_chemical_formula_weight         443.86
_chemical_name_systematic
;
(2,2'-Biquinoline-\k^2^N,N')bis(nitrato-\k^2^O,O')copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.084(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.310(8)
_cell_length_b                   8.342(4)
_cell_length_c                   13.160(6)
_cell_measurement_reflns_used    4568
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.44
_cell_volume                     1734.7(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics
;
SHELXTL-NT (Sheldrick, 2000), ORTEPIII (Burnett & Johnson, 1996)
and
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2000) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.921
_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  0.061
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0651P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1125
_reflns_number_total             1914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' 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:

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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      'C 2/c'
_cod_database_code               2016239
_cod_database_fobs_code          2016239