Cyclam (1,4,8,11-tetraazacyclotetradecane) with one methylphosphonate pendant arm: a new ligand for selective copper(ii) binding.
Füzerová, Silvia; Kotek, Jan; Císarová, Ivana; Hermann, Petr; Binnemans, Koen; Lukes, Ivan; Dalton transactions (Cambridge, England : 2003)  (2005) 2908–2915; doi:10.1039/b507062g

data_7008754
_publ_section_title
;
 Cyclam (1,4,8,11-tetraazacyclotetradecane) with one methylphosphonate
 pendant arm: a new ligand for selective copper(ii) binding.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2908
_journal_page_last               2915
_journal_paper_doi               10.1039/b507062g
_journal_year                    2005
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety
;
C11 H27 Cu N4 O3 P, C11 H26 Cu N4 O3 P, 6(H2 O), 3(Br)
;
_chemical_formula_sum            'C22 H65 Br3 Cu2 N8 O12 P2'
_chemical_formula_weight         1062.57
_chemical_name_common
;
bis(((1,4,8,11-tetraazacyclotetradecane-1-
yl)methylphosphonate)copper(ii)) trihydrobromide hexahydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0439(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.06410(10)
_cell_length_b                   26.5943(4)
_cell_length_c                   9.47850(10)
_cell_measurement_reflns_used    31385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2035.00(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33661
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.72643
_exptl_absorpt_correction_T_min  0.24603
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      4.542
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+1.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                8908
_reflns_number_total             9505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507062g.txt
_cod_data_source_block           cum
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 
;
_cod_original_cell_volume        2035.00(4)
_cod_original_sg_symbol_H-M      'P m'
_cod_database_code               7008754