A Flexible Coordination Polymer Crystal Providing Reversible Structural and Magnetic Conversions
Wakako Kaneko; Masaaki Ohba; Susumu Kitagawa; Journal of the American Chemical Society 129 (2007) 13706–13712; doi:10.1021/ja074915q

data_4110131
_publ_section_title
;
 A Flexible Coordination Polymer Crystal Providing Reversible Structural
 and Magnetic Conversions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13706
_journal_page_last               13712
_journal_paper_doi               10.1021/ja074915q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C10 H13 Cr N8 Mn '
_chemical_formula_sum            'C10 H13 Cr Mn N8'
_chemical_formula_weight         352.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.85(1)
_cell_length_b                   14.31(3)
_cell_length_c                   12.97(2)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    343.1
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      1.6
_cell_volume                     1457(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    directMethod
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.4271
_diffrn_measured_fraction_theta_max 0.4271
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4351
_diffrn_reflns_theta_full        31.90
_diffrn_reflns_theta_max         31.90
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3046
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                1078
_reflns_number_total             1401
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja074915qsi20070723_035723.cif
_cod_data_source_block           3D_Mn(NNdmenH)Cr(CN)6
_cod_original_cell_volume        1456(4)
_cod_original_formula_sum        'C10 H13 Cr N8 Mn '
_cod_database_code               4110131