The First Structurally Alternating Copper(II) Chain with Alternate Single End-on and End-to-End Azido Bridging: A Synthesis, Crystal Structure, and Low-Temperature Magnetic Study
Partha Sarathi Mukherjee; Tapas Kumar Maji; Golam Mostafa; Talal Mallah; Nirmalendu Ray Chaudhuri; Inorganic Chemistry 39 (2000) 5147–5150; doi:10.1021/ic000507a

data_4321508
_publ_section_title
;
 The First Structurally Alternating Copper(II) Chain with Alternate Single
 End-on and End-to-End Azido Bridging: A Synthesis, Crystal Structure, and
 Low-Temperature Magnetic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5147
_journal_page_last               5150
_journal_paper_doi               10.1021/ic000507a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C10 H22 Cu2 N16'
_chemical_formula_sum            'C10 H22 Cu2 N16'
_chemical_formula_weight         493.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.440(2)
_cell_length_b                   11.4250(10)
_cell_length_c                   13.869(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1968.2(5)
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Enraf-Nonius difrractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4053
_diffrn_reflns_theta_max         74.81
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  .9971
_exptl_absorpt_correction_T_min  .7325
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0341(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_obs         0.1275
_reflns_number_observed          3799
_reflns_number_total             3860
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000507a.cif
_cod_data_source_block           ind30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+3.0281P] 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^)+(0.0704P)^2^+3.0281P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321508