Chiral (LH)2L2Cu3 Trinuclear Paramagnetic Nodes in Octacyanidometalate-Bridged Helical Chains.
Stefańczyk, Olaf; Rams, Michał; Majcher, Anna M.; Mathonière, Corine; Sieklucka, Barbara; Inorganic chemistry 53 (2014) 3874–; doi:10.1021/ic500271f

data_4337888
_publ_section_title
;
 Chiral (LH)2L2Cu3 Trinuclear Paramagnetic Nodes in
 Octacyanidometalate-Bridged Helical Chains.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3874
_journal_paper_doi               10.1021/ic500271f
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H38 Cu3 Mo N16 O4, H2 O'
_chemical_formula_sum            'C20 H40 Cu3 Mo N16 O5'
_chemical_formula_weight         871.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-17T13:36:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2322(5)
_cell_length_b                   17.4969(5)
_cell_length_c                   20.5736(6)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.797
_cell_measurement_theta_min      2.5295
_cell_measurement_wavelength     0.71073
_cell_volume                     6203.1(3)
_computing_cell_refinement       'SAINT V8.18C integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.142188E-1
_diffrn_orient_matrix_UB_12      -0.503256E-1
_diffrn_orient_matrix_UB_13      -0.19699E-1
_diffrn_orient_matrix_UB_21      0.951026E-2
_diffrn_orient_matrix_UB_22      -0.257241E-1
_diffrn_orient_matrix_UB_23      0.426738E-1
_diffrn_orient_matrix_UB_31      -0.554522E-1
_diffrn_orient_matrix_UB_32      0.84893E-2
_diffrn_orient_matrix_UB_33      0.123869E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            98312
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        36.41
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         15128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.06
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                10853
_reflns_number_total             15138
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500271f_si_002.cif
_cod_data_source_block           CubdapMo
_cod_depositor_comments
'Adding full bibliography for 4337888--4337889.cif.'
_cod_database_code               4337888