Di-μ-phosphinato-bis[(1,10-phenanthroline)copper(II)] Nitrate, [Cu~2~(H~2~PO~2~)~2~(phen)~2~](NO~3~)~2~
Parker, O. J.; Harvey, R. M.; Breneman, G. L.; Acta Crystallographica Section C 52 (1996) 871–873; doi:10.1107/S0108270195010675

data_2004689
_publ_section_title
;
 Di-\m-phosphinato-bis[(1,10-phenanthroline)copper(II)] Nitrate,
 [Cu~2~(H~2~PO~2~)~2~(phen)~2~](NO~3~)~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              871
_journal_page_last               873
_journal_paper_doi               10.1107/S0108270195010675
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 (H2 P O2)2 (C12 H8 N2)2](N O3)2'
_chemical_formula_moiety         'C12 H10 Cu N3 O5 P'
_chemical_formula_structural     '[Cu2 (H2 P O2)2 (C12 N2 H8)2](N O3)2'
_chemical_formula_sum            'C12 H10 Cu N3 O5 P'
_chemical_formula_weight         741.496
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
Cromer & Mann (1968) and
International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.43(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.759(2)
_cell_length_b                   13.803(1)
_cell_length_c                   15.124(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      22.58
_cell_volume                     1330.6(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 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  0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2522
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.85
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2199
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2199
_reflns_number_total             2330
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1160.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^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) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1330.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004689