Incorporation of guanidinium ions in Cu(II)-[M(V)(CN)8]3- double-layered magnetic systems.
Stefańczyk, Olaf; Majcher, Anna M.; Rams, Michał; Nitek, Wojciech; Kozieł, Marcin; Łasocha, Wiesław; Sieklucka, Barbara; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5042–5046; doi:10.1039/c2dt32397d

data_7023824
_publ_section_title
;
 Incorporation of guanidinium ions in Cu(II)-[M(V)(CN)8]3- double-layered
 magnetic systems.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5042
_journal_page_last               5046
_journal_paper_doi               10.1039/c2dt32397d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C9 Cu H0 N11 W'
_chemical_formula_sum            'C9 H0 Cu N11 W'
_chemical_formula_weight         509.59
_chemical_name_common            HguaCuW
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'no H-Atoms'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-17T10:14:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.1260(5)
_cell_length_b                   7.0000(2)
_cell_length_c                   14.8090(11)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3241.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type
;
by Bruker AXS Collect from scalepack cell
;
_diffrn_orient_matrix_UB_11      0.0385152
_diffrn_orient_matrix_UB_12      -0.002275
_diffrn_orient_matrix_UB_13      -0.0239365
_diffrn_orient_matrix_UB_21      -0.0454808
_diffrn_orient_matrix_UB_22      0.082322
_diffrn_orient_matrix_UB_23      -0.0175502
_diffrn_orient_matrix_UB_31      0.0328272
_diffrn_orient_matrix_UB_32      0.1167233
_diffrn_orient_matrix_UB_33      0.0119112
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8446
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    8.416
_exptl_absorpt_correction_T_max  0.6783
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.235
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    135.661
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+83.2881P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                2198
_reflns_number_total             3410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32397d.txt
_cod_data_source_block           os77
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 Cu H0 N11 W'
_cod_database_code               7023824