Hydrogen bond assisted co-crystallization of a bimetallic MnIII2NiII2 cluster and a NiII2 cluster unit: synthesis, structure, spectroscopy and magnetism
Nayak, Sanjit; Aromí, Guillem; Teat, Simon J.; Ribas-Ariño, Jordi; Gamez, Patrick; Reedijk, Jan; Dalton Transactions 39 (2010) 4986–; doi:10.1039/b919654d

data_7024631
_publ_section_title
;
 Hydrogen bond assisted co-crystallization of a bimetallic MnIII2NiII2
 cluster and a NiII2 cluster unit: synthesis, structure, spectroscopy and
 magnetism
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4986
_journal_paper_doi               10.1039/b919654d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C102 H124 Cl6 Mn4 N10 Ni6 O34'
_chemical_formula_weight         2818.83
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.338(2)
_cell_angle_beta                 69.454(2)
_cell_angle_gamma                71.207(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0420(13)
_cell_length_b                   16.2062(18)
_cell_length_c                   16.7613(18)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.99
_cell_volume                     2891.5(5)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40431
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13690
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0489P)^2^+3.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                9921
_reflns_number_total             13690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b919654d.txt
_cod_data_source_block           ns168
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024631