Modification of coordination networks through a photoinduced charge transfer process
Easun, Timothy L.; Jia, Junhua; Reade, Thomas J.; Sun, Xue-Zhong; Davies, E. Stephen; Blake, Alexander J.; George, Michael W.; Champness, Neil R.; Chemical Science 5 (2014) 539–; doi:10.1039/c3sc52745j

data_1513646
_publ_section_title
;
 Modification of coordination networks through a photoinduced charge
 transfer process
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              539
_journal_paper_doi               10.1039/c3sc52745j
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C18 H15 Cl Cu N3 O9 Re, C3 H7 N O'
_chemical_formula_structural
'[Cu (C3 H7 N O) (H2 O) (Re C12 H6 N2 O4, 3(C O), Cl] (C3 H7 N O)'
_chemical_formula_sum            'C21 H22 Cl Cu N4 O10 Re'
_chemical_formula_weight         775.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.291(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0183(7)
_cell_length_b                   27.574(2)
_cell_length_c                   9.4686(6)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.56
_cell_volume                     2604.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'Bruker SHELXTL; enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       OMEGA
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury Laboratory Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6942
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14720
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.98
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(6)
_refine_ls_extinction_coef       0.00067(10)
_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   0.91
_refine_ls_hydrogen_treatment    'rigid rotor or rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                6874
_reflns_number_total             7561
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3sc52745j.txt
_cod_data_source_block           rebpda
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1513646