Linking magnetic MII‒[MV(CN)8] chains into 2D inorganic‒organic hybrid materials
Stefańczyk, O.; Majcher, A. M.; Rams, M.; Nitek, W.; Mathonière, C.; Sieklucka, B.; CrystEngComm 17 (2015) 4533–; doi:10.1039/C5CE00414D

data_7220450
_publ_section_title
;
 Linking magnetic MII--[MV(CN)8] chains into 2D inorganic--organic hybrid
 materials
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4533
_journal_paper_doi               10.1039/C5CE00414D
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H74 Cu3 Mo2 N28 O10'
_chemical_formula_sum            'C50 H74 Cu3 Mo2 N28 O10'
_chemical_formula_weight         1609.87
_chemical_name_systematic
catena-((\mu2-pyrazine)-hexakis(\mu2-cyano)-decakis(cyano)-decakis(dimethylformamide)-tri-copper(ii)-di-molybdenum(v))
_chemical_properties_physical
'Moisture-sensitive, Heat-sensitive, Light-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2014-03-05T19:03:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.364(2)
_cell_angle_beta                 104.168(2)
_cell_angle_gamma                102.945(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0560(3)
_cell_length_b                   10.6970(3)
_cell_length_c                   17.4100(5)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1756.85(9)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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      0.0841837
_diffrn_orient_matrix_UB_12      -0.0046723
_diffrn_orient_matrix_UB_13      0.0433853
_diffrn_orient_matrix_UB_21      0.0223653
_diffrn_orient_matrix_UB_22      -0.0639768
_diffrn_orient_matrix_UB_23      -0.0360271
_diffrn_orient_matrix_UB_31      0.0600994
_diffrn_orient_matrix_UB_32      0.0722518
_diffrn_orient_matrix_UB_33      -0.0195092
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13838
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             821
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    27.107
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.032
_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^)+(0.0383P)^2^+1.2405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6646
_reflns_number_total             7939
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ce00414d2.cif
_cod_data_source_block           CupyzMo
_cod_depositor_comments
'Adding full bibliography for 7220448--7220450.cif.'
_cod_database_code               7220450