Bis(μ-azido-κ<i>N</i>^1^:κ<i>N</i>^1^)bis{[2-(1,5-diazacyclooct-1-yl-κ^2^<i>N</i>,<i>N</i>'-methyl)phenolato-κ<i>O</i>]copper(II)}
Weiming Bu; Ling Ye; Qiang Xu; Xianhe Bu; Guangdi Yang; Yuguo Fan; Acta Crystallographica Section C 55 (1999) IUC9900044–; doi:10.1107/S0108270199099515

data_2008498
_publ_section_title
Bis(\m-azido-\k<i>N</i>^1^:\k<i>N</i>^1^)bis{[2-(1,5-diazacyclooct-1-yl-\k^2^<i>N</i>,<i>N</i>'-methyl)phenolato-\k<i>O</i>]copper(II)}
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900044
_journal_paper_doi               10.1107/S0108270199099515
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C13 H19 N2 O)2 (N3)2]'
_chemical_formula_moiety         'C26 H38 Cu2 N10 O2'
_chemical_formula_sum            'C26 H38 Cu2 N10 O2'
_chemical_formula_weight         649.74
_chemical_name_systematic
'Bis{[2-(1,5-diazacyclooctane)methyl phenol]copper}-di(\m-(end-on)azide)'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.662(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1864(6)
_cell_length_b                   18.141(2)
_cell_length_c                   9.3307(7)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.25
_cell_volume                     1346.5(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3766
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1994a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.3041P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.065
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          2121
_reflns_number_total             2933
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0072.cif
_cod_data_source_block           QB0073
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.3041P] 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^)+(0.0564P)^2^+0.3041P] where P = (Fo^2^+2Fc^2^)/3'.

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               2008498