μ~1,3~-Azido-diazidotetrakis(1,10-phenanthroline)dicopper(II) azide tetrahydrate
Cheng, Ya-Qian; Hu, Mao-Lin; Wang, Shun; Ye, Ming-De; Acta Crystallographica Section C 58 (2002) m12–m13; doi:10.1107/S0108270101016948

data_2012424
_publ_section_title
;
 \m~1,3~-Azido-diazidotetrakis(1,10-phenanthroline)dicopper(II) azide
 tetrahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m12
_journal_page_last               m13
_journal_paper_doi               10.1107/S0108270101016948
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu(C12H8N2)2(N3)],N3,2H2O'
_chemical_formula_moiety         'C24 H16 Cu N7,N3,2(H2O)'
_chemical_formula_sum            'C24 H20 Cu N10 O2'
_chemical_formula_weight         544.04
_chemical_name_systematic
;
Diazido \m~1,3~-azidotetra(1,10-phenanthroline)
diCopper(II) azide tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.810(10)
_cell_angle_beta                 71.740(10)
_cell_angle_gamma                84.600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.676(5)
_cell_length_b                   11.843(8)
_cell_length_c                   12.279(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      1.47
_cell_volume                     1181.4(13)
_computing_cell_refinement       SMART1000
_computing_data_collection       'SMART1000 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0213
_diffrn_reflns_av_sigmaI/netI    .0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6191
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    .970
_exptl_absorpt_correction_T_max  .890
_exptl_absorpt_correction_T_min  .858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .366
_refine_diff_density_min         -.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .0650
_refine_ls_R_factor_gt           .0458
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1078
_refine_ls_wR_factor_ref         .1209
_reflns_number_gt                3239
_reflns_number_total             4133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1175.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0587P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-04-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_moiety     'C48 H32 Cu2 N17,N3,4(H2O)'
_cod_original_formula_sum        'C48 H40 Cu2 N20 O4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1088.08
_cod_database_code               2012424
_cod_database_fobs_code          2012424