Crystal structure of dichlorobis(1,10-phenanthroline)(5-bromosalicylaldehyde- (4-aminobenzene)hydrogensulfonic acid)magnesium(II) perchlorate monohydrate, [Mg(C~12~H~8~N~2~)~2~(C~13~H~11~BrNO~4~S)Cl~2~][ClO~4~] · H~2~O
Tai, Xi-Shi; Yin, Jie; Feng, Yi-Min; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 398–400; doi:

data_8102180
_publ_section_title
;
Crystal structure of dichlorobis(1,10-phenanthroline)(5-bromosalicylaldehyde-
(4-aminobenzene)hydrogensulfonic acid)magnesium(II) perchlorate monohydrate, 
[Mg(C~12~H~8~N~2~)~2~(C~13~H~11~BrNO~4~S)Cl~2~][ClO~4~] &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              398
_journal_page_last               400
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'[Mg(C12H8N2)2(C13H11BrNO4S)Cl2][ClO4] &#x00B7; H2O'
_chemical_formula_sum            'C37 H29 Br Cl3 Mg N5 O9 S'
_chemical_formula_weight         930.28
_chemical_name_systematic
; 
dichloro-bis(1,10-phenanthroline)-(5-bromosalicylaldehyde-
(4-aminobenzene)sulfonic acid)magnesium (II) perchlorate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.155(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.389(4)
_cell_length_b                   28.248(7)
_cell_length_c                   7.8468(18)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.89
_cell_measurement_theta_min      2.36
_cell_volume                     4024.1(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21567
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+1.77P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5502
_reflns_number_total             7903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2096.cff
_cod_data_source_block           270414d
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4024.0(16)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102180