Crystal structure of (μ-(4,4'-diphenylethylenedicarboxylato)-bis(triaqua-1,10-phenanthroline)di- magnesium(II) 4,4'-diphenylethylenedicarboxylate - 1,10-phenanthroline (1:2), [Mg2(H2O)6(C12H8N2)2(C16H10O4)](C16H10O4) · 2C12H8N2
Yan-Sheng Guo; Jia-Jun Wang; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 146–; doi:

data_8102395
_publ_section_title
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 Crystal structure of
 (\m-(4,4'-diphenylethylenedicarboxylato)-bis(triaqua-1,10-phenanthroline)di-
 magnesium(II) 4,4'-diphenylethylenedicarboxylate - 1,10-phenanthroline
 (1:2), [Mg2(H2O)6(C12H8N2)2(C16H10O4)](C16H10O4) &#x00B7; 2C12H8N2
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              146
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C40 H32 Mg N4 O7'
_chemical_formula_sum            'C40 H32 Mg N4 O7'
_chemical_formula_weight         705.01
_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                99.529(6)
_cell_angle_beta                 90.154(6)
_cell_angle_gamma                111.901(5)
_cell_formula_units_Z            2
_cell_length_a                   10.309(5)
_cell_length_b                   12.745(6)
_cell_length_c                   14.311(7)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.19
_cell_volume                     1716.3(14)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART ( Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000[6])'
_computing_publication_material  'SHELXL-97 and Diamond[7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997[5])'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997[4])'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       /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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14790
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,1998)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'quinquangular  bipyramid'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0618P)^2^+0.0101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4642
_reflns_number_total             6710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2492.cff
_cod_data_source_block           wjj
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102395