Aqua(dipicolinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)
Ma, Cheng-Bing; Chen, Chang-Neng; Liu, Qiu-Tian; Acta Crystallographica Section C 63 (2007) m469–m472; doi:10.1107/S0108270107044976

data_2016218
_publ_section_title
Aqua(dipicolinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-\k<i>N</i>^3^)(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)
_journal_coeditor_code           SK3161
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m469
_journal_page_last               m472
_journal_paper_doi               10.1107/S0108270107044976
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 H3 N O4) (C3 H4 N2) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C22 H17 Mn N5 O5'
_chemical_formula_sum            'C22 H17 Mn N5 O5'
_chemical_formula_weight         486.35
_chemical_name_systematic
;
Aqua(dipicolinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(1H-imidazole-
\kN^3^)(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9514(3)
_cell_length_b                   10.4900(2)
_cell_length_c                   15.2681(5)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.95
_cell_volume                     2058.19(9)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7067
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  .765
_exptl_absorpt_correction_T_min  .720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .40
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0552P)^2^+2.743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2703
_reflns_number_total             3631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016218
_cod_database_fobs_code          2016218