PAMAM dendrimers functionalized with ruthenium nitrosyl as nitric oxide carriers
Antonio Carlos Roveda Jr.; Thiago Bueno Ruiz Papa; Eduardo Ernesto Castellano; Douglas Wagner Franco; Inorganica Chimica Acta  (2014) 147–155; doi:10.1016/j.ica.2013.07.009

data_1543551
_publ_section_title
;
 PAMAM dendrimers functionalized with ruthenium nitrosyl as nitric oxide
 carriers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1016/j.ica.2013.07.009
_journal_volume                  409A
_journal_year                    2014
_chemical_formula_moiety         'C6 H17 N6 O3 Ru, F6 Si, B F4, H2 O'
_chemical_formula_sum            'C6 H19 B F10 N6 O4 Ru Si'
_chemical_formula_weight         569.24
_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   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-11T09:29:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9616(2)
_cell_length_b                   24.3982(8)
_cell_length_c                   9.9705(3)
_cell_measurement_reflns_used    9170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.546
_cell_volume                     1914.06(10)
_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-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.906763E-1
_diffrn_orient_matrix_UB_12      0.5646E-2
_diffrn_orient_matrix_UB_13      0.799588E-1
_diffrn_orient_matrix_UB_21      0.887859E-1
_diffrn_orient_matrix_UB_22      -0.88393E-2
_diffrn_orient_matrix_UB_23      -0.576029E-1
_diffrn_orient_matrix_UB_31      0.68864E-2
_diffrn_orient_matrix_UB_32      0.396219E-1
_diffrn_orient_matrix_UB_33      -0.242446E-1
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18805
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.068
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.8973
_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            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.6813P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3045
_reflns_number_total             3770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2014-409A-147-155.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.07.009' was
changed to '10.1016/j.ica.2013.07.009'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1543551