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_4110130
_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_sum            'C10 H17 Cr Mn N8 O2'
_chemical_formula_weight         388.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.326(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.681(3)
_cell_length_b                   14.498(5)
_cell_length_c                   16.598(6)
_cell_measurement_reflns_used    5687
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1833.3(12)
_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    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 3.0914
_diffrn_measured_fraction_theta_max 3.0914
_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  0.091
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14685
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.666
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7824
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4401
_reflns_number_total             12990
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja074915qsi20070723_035654.cif
_cod_data_source_block           2D_Mn(H2O)(NNdmenH)Cr(CN)6
_cod_original_cell_volume        1833(1)
_cod_original_formula_sum        'C10 H17 Cr N8 Mn O2 '
_cod_database_code               4110130