Aqua(3,5-dinitrosalicylato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) 3,5-dinitrosalicylate
Song, Wen-Dong; Yan, Jian-Bin; Guo, Xian-Xia; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1307–m1308; doi:10.1107/S160053680701714X

data_2213615
_publ_section_title
;Aqua(3,5-dinitrosalicylato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 3,5-dinitrosalicylate
;
_journal_coeditor_code           XU2231
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1307
_journal_page_last               m1308
_journal_paper_doi               10.1107/S160053680701714X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 H3 N2 O7) (C12 H8 N2)2 (H2 O)] (C7 H2 N2 O7)'
_chemical_formula_moiety         'C31 H21 Mn N6 O8 +, C7 H3 N2 O7 -'
_chemical_formula_sum            'C38 H24 Mn N8 O15'
_chemical_formula_weight         887.59
_chemical_name_systematic
;Aqua(3,5-dinitrosalicylato-\kO)bis(1,10-phenanthroline-\k^2^N,N')manganese(II)
3,5-dinitrosalicylate
;
_space_group_IT_number           2
_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                66.3810(10)
_cell_angle_beta                 76.4770(10)
_cell_angle_gamma                87.5060(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7446(2)
_cell_length_b                   12.4410(2)
_cell_length_c                   14.7330(2)
_cell_measurement_reflns_used    5796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.5
_cell_volume                     1914.65(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30694
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.047
_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^)+(0.0636P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.120
_refine_ls_wR_factor_ref         0.143
_reflns_number_gt                5344
_reflns_number_total             8780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2231.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2213615
_cod_database_fobs_code          2213615