Linear copper ?chain? complexes with bulky tritopic hydrazone ligands?structural and magnetic studies
Tandon, Santokh S.; Dawe, Louise N.; Milway, Victoria A.; Collins, Julie L.; Thompson, Laurence K.; Dalton Transactions  (2007) 1948–; doi:10.1039/B618067A

data_7005209
_publ_section_title
;
 Linear copper ?chain? complexes with bulky tritopic hydrazone
 ligands?structural and magnetic studies
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              1948
_journal_paper_doi               10.1039/B618067A
_journal_year                    2007
_chemical_formula_sum            'C35.5 H31.5 Cl2 Cu2 N8.5 O11.5'
_chemical_formula_weight         959.19
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.994(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.310(3)
_cell_length_b                   16.369(3)
_cell_length_c                   18.756(4)
_cell_measurement_reflns_used    15150
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.7845
_cell_measurement_theta_min      2.0266
_cell_volume                     3908.0(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics
'CrystalStructure 3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36349
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0021(4)
_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_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+10.1671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                8239
_reflns_number_total             8934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B618067A.txt
_cod_data_source_block           shelxl_(4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 
;
_cod_original_cell_volume        3908.0(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C35.50 H31.50 Cl2 Cu2 N8.50 O11.50'
_cod_database_code               7005209