Cobalt and Manganese Diphosphonates with One-, Two-, and Three-Dimensional Structures and Field-Induced Magnetic Transitions
Deng-Ke Cao; Mei-Juan Liu; Jian Huang; Song-Song Bao; Li-Min Zheng; Inorganic Chemistry 50 (2011) 2278–2287; doi:10.1021/ic1019668

data_4324616
_publ_section_title
;
 Cobalt and Manganese Diphosphonates with One-, Two-, and
 Three-Dimensional Structures and Field-Induced Magnetic Transitions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2278
_journal_page_last               2287
_journal_paper_doi               10.1021/ic1019668
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C10 H26 Co3 N4 O20 P4'
_chemical_formula_weight         823.02
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.120(2)
_cell_angle_beta                 85.5080(10)
_cell_angle_gamma                76.862(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0696(5)
_cell_length_b                   9.6081(10)
_cell_length_c                   12.5328(13)
_cell_measurement_reflns_used    794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.114
_cell_measurement_theta_min      3.9175
_cell_volume                     592.66(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                1470
_reflns_number_total             2054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019668_si_003.cif
_cod_data_source_block           1
_cod_database_code               4324616