The half-sandwich 18- and 16-electron arene ruthenium iminophosphonamide complexes.
Peganova, Tat'yana A.; Sinopalnikova, Iana S.; Peregudov, Alexander S.; Fedyanin, Ivan V.; Demonceau, Albert; Ustynyuk, Nikolai A.; Kalsin, Alexander M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17030–17041; doi:10.1039/c6dt03202h

data_7040659
_publ_contact_author_email       octy@xrlab.ineos.ac.ru
_publ_contact_author_name        'Fedyanin, Ivan V.'
_publ_section_title
;
 The half-sandwich 18- and 16-electron arene ruthenium iminophosphonamide
 complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17030
_journal_page_last               17041
_journal_paper_doi               10.1039/c6dt03202h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H42 Cl N2 P Ru'
_chemical_formula_sum            'C30 H42 Cl N2 P Ru'
_chemical_formula_weight         598.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'Modified SHELXL output'
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.639(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   36.718(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.87
_cell_volume                     2830.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
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_computing_structure_solution    'SHELXD (Sheldrick, 2010)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0456
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26013
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_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             8183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03202h2.cif
_cod_data_source_block           tol_et_cl
_cod_depositor_comments
;Adding full bibliography for 7040659--7040664.cif.

The following automatic conversions were performed:
data name '_publ_contact_name' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
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Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        2830.4(13)
_cod_database_code               7040659
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_shelx_res_checksum              30987