Coordination polymers based on octacyanometalates(IV,V)(M = Mo, W) and aliphatic polyamine copper(II) tectons with [N3] donor atom sets
Robert Podgajny; Tomasz Korzeniak; Katarzyna Stadnicka; Yves Dromzée; Nathaniel W. Alcock; William Errington; Krzysztof Kruczała; Maria Bałanda; Terence J. Kemp; Michel Verdaguer; Barbara Sieklucka; Dalton Trans.  (2003) 3458–3468; doi:10.1039/b306422k

data_7013329
_publ_section_title
;
 Coordination polymers based on octacyanometalates(IV,V)(M = Mo, W) and
 aliphatic polyamine copper(II) tectons with [N3] donor atom sets
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3458
_journal_page_last               3468
_journal_paper_doi               10.1039/b306422k
_journal_year                    2003
_chemical_formula_sum            'C32 H55 Cu2 N26 O2.5 W2'
_chemical_formula_weight         1338.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.920(3)
_cell_angle_beta                 77.685(3)
_cell_angle_gamma                71.825(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0223(6)
_cell_length_b                   16.6418(9)
_cell_length_c                   17.6382(10)
_cell_measurement_reflns_used    7491
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     2948.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.2577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.553
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+187.0555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                7897
_reflns_number_total             10085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306422k.txt
_cod_data_source_block           cu35
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013329