Photochromism of Novel Metal Coordination Polymers with 1,2-Bis(2'-methyl-5'-(carboxylic acid)-3'-thienyl)perfluorocyclopentene in the Crystalline Phase
Jing Han; Masahiko Maekawa; Yusaku Suenaga; Hideaki Ebisu; Atsuhiro Nabei; Takayoshi Kuroda-Sowa; Megumu Munakata; Inorganic Chemistry 46 (2007) 3313–3321; doi:10.1021/ic0615168

data_4307015
_publ_section_title
;
Photochromism of Novel Metal Coordination Polymers with
1,2-Bis(2'-methyl-5'-(carboxylic
acid)-3'-thienyl)perfluorocyclopentene in the Crystalline Phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3313
_journal_page_last               3321
_journal_paper_doi               10.1021/ic0615168
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C29 H26 Co F6 N2 O6 S2 '
_chemical_formula_sum            'C29 H26 Co F6 N2 O6 S2'
_chemical_formula_weight         735.58
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_audit_creation_date             'Tue Jun 28 14:50:17 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.695(6)
_cell_length_b                   22.081(8)
_cell_length_c                   8.969(3)
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3108.3(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36390
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3550
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0303P)^2^+2.4926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3315
_reflns_number_total             3550
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0615168si20060811_013959.cif
_cod_data_source_block           '[Co(BM-5-CATP)(py)(MeOH)]'
_cod_original_cell_volume        3108(4)
_cod_original_sg_symbol_Hall     '-P 2a 2bc    '
_cod_original_sg_symbol_H-M      'P n n a '
_cod_original_formula_sum        'C29 H26 Co F6 N2 O6 S2 '
_cod_database_code               4307015