Influence of second sphere hydrogen bonding interaction on a manganese(ii)-aquo complex.
Ghachtouli, Sanae El; Guillot, Régis; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie; Aukauloo, Ally; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1675–1677; doi:10.1039/c1dt11858g

data_7018006
_publ_section_title
;
 Influence of second sphere hydrogen bonding interaction on a
 manganese(ii)-aquo complex.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1675
_journal_page_last               1677
_journal_paper_doi               10.1039/c1dt11858g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H34 Cl Mn N6 O5, C2 H3 N, Cl O4 '
_chemical_formula_sum            'C34 H37 Cl2 Mn N7 O9'
_chemical_formula_weight         813.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4655(5)
_cell_length_b                   13.8053(7)
_cell_length_c                   27.3775(15)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.68
_cell_volume                     3564.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            73536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.132
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+13.0776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                8332
_reflns_number_total             10833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11858g.txt
_cod_data_source_block           1143GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7018006