Di-μ-isocyanato-bis[isocyanato(1,10-phenanthroline)copper(II)]
Parker, O. J.; Wolther, M. P.; Breneman, G. L.; Acta Crystallographica Section C 52 (1996) 1089–1091; doi:10.1107/S0108270195016799

data_2004924
_publ_section_title
;
 Di-\m-isocyanato-bis[isocyanato(1,10-phenanthroline)copper(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1089
_journal_page_last               1091
_journal_paper_doi               10.1107/S0108270195016799
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 (NCO)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C28 H16 Cu2 N8 O4'
_chemical_formula_structural     '(Cu (N C O)2 (C12 N2 H8))2'
_chemical_formula_sum            'C28 H16 Cu2 N8 O4'
_chemical_formula_weight         655.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 118.98(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.852(2)
_cell_length_b                   13.714(2)
_cell_length_c                   13.265(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      8.93
_cell_volume                     1249.6(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 (Sheldrick, 1990)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_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  0.018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2303
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.80
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.76
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1814
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.03
_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         0.036
_reflns_number_observed          1814
_reflns_number_total             2085
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pt1036.cif
_cod_data_source_block           CuPhen
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004924