1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors: Synthesis, Crystal Structures, and Magnetic Properties.
Zhang, Daopeng; Si, Weijiang; Wang, Ping; Chen, Xia; Jiang, Jianzhuang; Inorganic chemistry 53 (2014) 3494–; doi:10.1021/ic4029386

data_4337881
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C76 H87 Mo2 N32 Ni4, C2 H3 N, 13(H2 O)'
_chemical_formula_sum            'C78 H116 Mo2 N33 Ni4 O13'
_chemical_formula_weight         2150.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.11(5)
_cell_length_b                   13.91(3)
_cell_length_c                   29.55(6)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.371
_cell_measurement_theta_min      2.578
_cell_volume                     10702(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51306
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1495P)^2^+3.2723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                10381
_reflns_number_total             18779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_005.cif
_cod_data_source_block           Mo
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_cell_volume        10704(36)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4337881