Dinitrito(1,10-phenanthroline)copper(II)
Breneman, Gary L.; Howald, Carl W.; Parker, O. Jerry; Acta Crystallographica Section C 55 (1999) IUC9900158–; doi:10.1107/S0108270199098388

data_2009330
_publ_section_title
;
 Dinitrito(1,10-phenanthroline)copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900158
_journal_paper_doi               10.1107/S0108270199098388
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (N O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu N4 O4'
_chemical_formula_structural     'Cu(C12 H8 N2)(N O2)2'
_chemical_formula_sum            'C12 H8 Cu N4 O4'
_chemical_formula_weight         335.77
_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_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 122.850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.474(6)
_cell_length_b                   7.3600(10)
_cell_length_c                   18.283(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      19.94
_cell_volume                     2540.6(11)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'SHELXTL/PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXTL/PC (Siemens, 1990)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2501
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  .706
_exptl_absorpt_correction_T_min  .444
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1960
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                1960
_reflns_number_total             2341
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qb0139.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0006F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009330
_cod_database_fobs_code          2009330