Crystal structure of bis{aqua[dipyrido[3,2-a:2',3'-c]-phenazine]-[4,4'-oxybis(benzoato)]nickel(II)} — water (1:2.5), [Ni(H2O)(C18H10N4)(C14H8O5)]2 · 2.5H2O
Shuang Han; Wan-Cheng Li; Dao-Cheng Xia; Dao-Peng Xia; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 535–; doi:

data_8102551
_publ_section_title
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 Crystal structure of
 bis{aqua[dipyrido[3,2-a:2',3'-c]-phenazine]-[4,4'-oxybis(benzoato)]nickel(II)}
 --- water (1:2.5), [Ni(H2O)(C18H10N4)(C14H8O5)]2 &#x00B7; 2.5H2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety
'4(C32 H18 N4 Ni O6), 4(O0.50), 2(O0.50), 2(O0.25), 2(O0.25)'
_chemical_formula_sum            'C128 H90 N16 Ni4 O29'
_chemical_formula_weight         2551.00
_chemical_name_systematic
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Poly-[Bis[aqua[Dipyrido[3,2-a:2',3'-c]phenazine]
nickel(II)-4,4'-oxybis(benzoato)]] 2.5-water solvent
;
_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-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.005(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.640(5)
_cell_length_b                   18.279(5)
_cell_length_c                   22.974(5)
_cell_measurement_reflns_used    10771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.16
_cell_measurement_theta_min      3.01
_cell_volume                     6054(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56808
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1541P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                7219
_reflns_number_total             10771
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-2765.cff
_cod_data_source_block           I
_cod_depositor_comments
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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_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102551