A photochromic system based on photochemical or thermal chelate exchange on Ru(phen)2L2+ (L = diimine or dinitrile ligand)
Baranoff, Etienne; Collin, Jean-Paul; Furusho, Yoshio; Laemmel, Anne-Chantal; Sauvage, Jean-Pierre; Chemical Communications  (2000) 1935–; doi:10.1039/b004982o

data_7115166
_publ_section_title
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 A photochromic system based on photochemical or thermal chelate exchange
 on Ru(phen)2L2+ (L = diimine or dinitrile ligand)
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_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1935
_journal_paper_doi               10.1039/b004982o
_journal_year                    2000
_chemical_formula_moiety         'C57 H49 F12 N6 O3 P2 Ru'
_chemical_formula_sum            'C57 H49 F12 N6 O3 P2 Ru'
_chemical_formula_weight         1257.06
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90.00(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9740(6)
_cell_length_b                   21.1890(9)
_cell_length_c                   29.793(1)
_cell_measurement_reflns_used    22153
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     11346.7(7)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
  22153 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  38. mm.
 Scan angle =  2.0 deg 1 scans of   90 sec per frame.
 Data collection was divided into  1 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    9.30 Omega =  180.00 Kappa =    0.00  116 frames
 Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22153
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.820
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     727
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.187
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/esd_mean        0.007
_refine_ls_shift/su_max          0.151
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.848
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                4186
_reflns_number_total             13690
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b004982o.txt
_cod_data_source_block           st502
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        11346(1)
_cod_database_code               7115166