<i>cis</i>-Dichloridobis(1,10-phenanthroline-5,6-diol-κ^2^<i>N</i>,<i>N</i>')manganese(II): a supramolecular chain formed <i>via</i> O—H···Cl bonds and aromatic stacking
Guan, Xiao-Hong; Wu, Jian-Zhong; Yu, Ying; Yang, Ping; Acta Crystallographica Section C 64 (2008) m311–m313; doi:10.1107/S0108270108026000

data_2016769
_publ_section_title
;<i>cis</i>-Dichloridobis(1,10-phenanthroline-5,6-diol-\k^2^<i>N</i>,<i>N</i>')manganese(II):
 a supramolecular chain formed <i>via</i> O---H&#x00B7;&#x00B7;&#x00B7;Cl
 bonds and aromatic stacking
;
_journal_coeditor_code           LN3111
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m311
_journal_page_last               m313
_journal_paper_doi               10.1107/S0108270108026000
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn Cl2 (C12 H8 N2 O2)2]'
_chemical_formula_moiety         'C24 H16 Cl2 Mn N4 O4'
_chemical_formula_sum            'C24 H16 Cl2 Mn N4 O4'
_chemical_formula_weight         550.25
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis(1,10-phenanthroline-5,6-diol-
\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.777(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5272(2)
_cell_length_b                   14.4503(4)
_cell_length_c                   18.1776(5)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.82
_cell_volume                     2192.70(10)
_computing_cell_refinement       'SAINT or APEX2? (Bruker, 1999)'
_computing_data_collection       'SMART or APEX2? (Bruker, 1998)'
_computing_data_reduction        'SAINT or APEX2? (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9077
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.267
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+2.8002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2350
_reflns_number_total             2600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016769
_cod_database_fobs_code          2016769