A TpyRu(2+)-based bismetallopolymer and its performance in catalytic water oxidation (Tpy = 4-(p-methoxyphenyl)-2,2':6',2''-terpyridine).
Liu, Die; Liu, Qianqian; Li, Yiming; Wang, Meng; Yang, Xiaoyu; Wu, Tun; Moorefield, Charles; Wang, Pingshan; Newkome, George R.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11269–11273; doi:10.1039/c5dt01004g

data_7035216
_publ_section_title
;
 A TpyRu(2+)-based bismetallopolymer and its performance in catalytic
 water oxidation (Tpy = 4-(p-methoxyphenyl)-2,2':6',2''-terpyridine).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11269
_journal_page_last               11273
_journal_paper_doi               10.1039/c5dt01004g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H34 Ag N10 O Ru, 3(F6 P)'
_chemical_formula_sum            'C36 H34 Ag F18 N10 O P3 Ru'
_chemical_formula_weight         1266.58
_chemical_name_systematic        'TpyRu-Ag Polymer'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.632(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.726(3)
_cell_length_b                   14.091(3)
_cell_length_c                   20.346(4)
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.22
_cell_volume                     4499.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39367
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN/H2O'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0487P)^2^+4.3852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                8718
_reflns_number_total             10834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01004g2.cif
_cod_data_source_block           mp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035216.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7035216