An unusual 3D-topology and dominant ferromagnetic couplings in two Cu(ii)‒azide coordination polymers
Abu-Youssef, Morsy A. M.; Escuer, Albert; Mautner, Franz A.; Öhrström, Lars; Dalton Transactions  (2008) 3553–3558; doi:10.1039/b800022k

data_7003824
_publ_section_title
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 An unusual 3D-topology and dominant ferromagnetic couplings in two
 Cu(ii)--azide coordination polymers
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3553
_journal_page_last               3558
_journal_paper_doi               10.1039/b800022k
_journal_year                    2008
_chemical_formula_moiety         'C10 H12 Cu3 N22'
_chemical_formula_sum            'C10 H12 Cu3 N22'
_chemical_formula_weight         631.07
_chemical_name_common            (Cu3(Methylpyrazine)2(N3)6)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.10(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.862(3)
_cell_length_b                   18.299(7)
_cell_length_c                   13.333(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      7.4
_cell_volume                     2140.6(14)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2796
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_gt       1.104
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+3.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0775
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2039
_reflns_number_total             2320
_reflns_threshold_expression     >2sigmaI
_cod_data_source_file            b800022k.txt
_cod_data_source_block           swe04a
_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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003824