New structures in the bipyridine‒copper(II) nitrate‒methanol system: [(bpy)~2~Cu(NO~3~)]NO~3~·CH~3~OH and [(bpy)~2~Cu(NO~3~)]NO~3~
Zavalij, Peter Y.; Burton, Benjamin L.; Jones Jr, Wayne E.; Acta Crystallographica Section C 58 (2002) m330–m333; doi:10.1107/S010827010200690X

data_2012752
_publ_section_title
;
 New structures in the bipyridine--copper(II) nitrate--methanol system:
 [(bpy)~2~Cu(NO~3~)]NO~3~&#x00B7;CH~3~OH and [(bpy)~2~Cu(NO~3~)]NO~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m330
_journal_page_last               m333
_journal_paper_doi               10.1107/S010827010200690X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (N O3) (C10 H8 N2)2] (N O3)'
_chemical_formula_moiety         'C20 H16 Cu N5 O3 1+, N1 O3 1-'
_chemical_formula_sum            'C20 H16 Cu N6 O6'
_chemical_formula_weight         499.93
_chemical_name_common            II
_chemical_name_systematic
;
catena-poly[[[bis(2,2'-bipyridine)copper(II)]-\m-nitrato-O:O'] nitrate]
;
_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           'SHELXL-97 and ZCIF by Peter Y. Zavalij'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.347(3)
_cell_length_b                   26.540(6)
_cell_length_c                   7.1648(16)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.96
_cell_volume                     2050.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia,1997) and Materials Studio (Accelrys, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7462
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.22
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7996
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                1063
_reflns_number_total             1645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1363.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2051.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012752
_cod_database_fobs_code          2012752