Nitrosyl induces phosphorous-acid dissociation in ruthenium(ii).
Truzzi, Daniela Ramos; Ferreira, Antonio Gilberto; da Silva, Sebastião Claudino; Castellano, Eduardo Ernesto; Chagas Alves Lima, Francisco das; Franco, Douglas Wagner; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12917–12925; doi:10.1039/c1dt10936g

data_7017286
_publ_section_title
;
 Nitrosyl induces phosphorous-acid dissociation in ruthenium(ii).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12917
_journal_page_last               12925
_journal_paper_doi               10.1039/c1dt10936g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'H14 N5 O4 P Ru, Cl4 Zn'
_chemical_formula_sum            'Cl4 H14 N5 O4 P Ru Zn'
_chemical_formula_weight         487.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-08-24T09:00:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.499(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.02700(10)
_cell_length_b                   22.1460(8)
_cell_length_c                   9.2010(3)
_cell_measurement_reflns_used    7396
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     1431.37(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.274859E-1
_diffrn_orient_matrix_UB_12      0.48249E-2
_diffrn_orient_matrix_UB_13      0.105452
_diffrn_orient_matrix_UB_21      0.13962
_diffrn_orient_matrix_UB_22      0.22721E-2
_diffrn_orient_matrix_UB_23      0.232897E-1
_diffrn_orient_matrix_UB_31      -0.41173E-2
_diffrn_orient_matrix_UB_32      0.448397E-1
_diffrn_orient_matrix_UB_33      -0.125272E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10916
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2264
_reflns_number_total             2752
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10936g.txt
_cod_data_source_block           s93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7017286