A 1D coordination polymer built on asymmetric μ1,1,3-azide bridge: from unusual topology to magnetic properties and Cu(ii)/Cu(i) redox reversibility
Tommasino, Jean-Bernard; Chastanet, Guillaume; Guennic, Boris Le; Robert, Vincent; Pilet, Guillaume; New Journal of Chemistry 36 (2012) 2228–; doi:10.1039/c2nj40302a

data_7052935
_publ_section_title
;
 A 1D coordination polymer built on asymmetric \m1,1,3-azide bridge: from
 unusual topology to magnetic properties and Cu(ii)/Cu(i) redox
 reversibility
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2228
_journal_paper_doi               10.1039/c2nj40302a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'Cu1 H4.8 N6.8 O1.2'
_chemical_formula_sum            'Cu H4.8 N6.8 O1.2'
_chemical_formula_weight         182.83
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.3808(3)
_cell_length_b                   7.4452(3)
_cell_length_c                   12.7044(5)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     603.54(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4545
_diffrn_reflns_theta_full        25.140
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         3.171
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             222.000
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1142
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         659
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0003963
_refine_ls_shift/su_mean         0.0000196
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
3.46 -0.289 2.56
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0298
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0256
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                700
_reflns_number_total             810
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0222
_oxford_refine_ls_scale          2.810(7)
_oxford_reflns_number_all        809
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c2nj40302a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        603.53(6)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'Cu1 H4.8 N6.8 O1.2'
_cod_database_code               7052935
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV O(21,X'S) UNTIL N(21)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = O(21) TO N(21)
END
;