Structure and dimensionality of coordination complexes correlated to piperazine conformation: from discrete [CuII2] and [CuII4] complexes to a μ1,3-N3− bridged [CuII2]n chain
Paital, Alok Ranjan; Mandal, Debashree; Huang, Xiaoying; Li, Jing; Aromí, Guillem; Ray, Debashis; Dalton Transactions  (2009) 1352–; doi:10.1039/b814681k

data_7000536
_publ_section_title
;
 Structure and dimensionality of coordination complexes correlated to
 piperazine conformation: from discrete [CuII2] and [CuII4] complexes
 to a \m1,3-N3&#x2212; bridged [CuII2]n chain
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1352
_journal_paper_doi               10.1039/b814681k
_journal_year                    2009
_chemical_formula_moiety         'C44 H58 Cu4 N8 O8, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C44 H66 Cu4 N10 O18'
_chemical_formula_weight         1277.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.306(4)
_cell_length_b                   18.166(12)
_cell_length_c                   19.200(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     5339(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5173
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0964P)^2^+0.3757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                3178
_reflns_number_total             5173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814681k.txt
_cod_data_source_block           dr3222
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7000536