Hydrogen-bond networks in polymorphs and solvates of metallorganic complexes containing ruthenium and aminoamide ligands
Bacchi, A.; Cantoni, G.; Crocco, D.; Granelli, M.; Pagano, P.; Pelagatti, P.; CrystEngComm 16 (2014) 1001–; doi:10.1039/c3ce41920g

data_7213878
_publ_section_title
;
 Hydrogen-bond networks in polymorphs and solvates of metallorganic
 complexes containing ruthenium and aminoamide ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1001
_journal_paper_doi               10.1039/c3ce41920g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C17 H22 Cl2 N2 O Ru'
_chemical_formula_weight         442.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                74.260(10)
_cell_angle_beta                 69.800(10)
_cell_angle_gamma                89.740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.723(9)
_cell_length_b                   9.227(9)
_cell_length_c                   12.620(10)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     913.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4107
_diffrn_reflns_theta_full        18.93
_diffrn_reflns_theta_max         18.93
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.482310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.307
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.500
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.494
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3327
_refine_ls_wR_factor_ref         0.3864
_reflns_number_gt                2038
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41920g.txt
_cod_data_source_block           1beta
_cod_original_sg_symbol_H-M      p1
_cod_database_code               7213878