Supramolecular assemblies of Ru(ii) organometallic half-sandwich complexes
Cheng, Bao; Tehrani, Alireza Azhdari; Hu, Mao-Lin; Morsali, Ali; CrystEngComm 16 (2014) 9125–; doi:10.1039/C4CE01214C

data_7217305
_publ_section_title
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 Supramolecular assemblies of Ru(ii) organometallic half-sandwich
 complexes
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              9125
_journal_paper_doi               10.1039/C4CE01214C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C17 H21 Cl2 N O2 Ru'
_chemical_formula_sum            'C17 H21 Cl2 N O2 Ru'
_chemical_formula_weight         443.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.870(2)
_cell_angle_beta                 96.297(3)
_cell_angle_gamma                98.447(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6232(8)
_cell_length_b                   8.5047(10)
_cell_length_c                   16.752(2)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.51
_cell_volume                     903.83(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4647
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.067
_refine_diff_density_min         -3.302
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+30.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                3003
_reflns_number_total             3143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ce01214c2.cif
_cod_data_source_block           1207am
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217298--7217305.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217305