Crystal structure of diaqua-bis(1,10-phenanthroline)nickel(II) thiophene-2,5-dicarboxylate octahydrate, [Ni(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O
Xiu-Yan Wang; Xiu-Mei Li; Qing-Wei Wang; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 643–; doi:

data_8102562
_publ_section_title
;
 Crystal structure of diaqua-bis(1,10-phenanthroline)nickel(II)
 thiophene-2,5-dicarboxylate octahydrate, [Ni(H2O)2(C12H8N2)2][C6H2O4S]
 &#x00B7; 8H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              643
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H38 N4 Ni O14 S'
_chemical_formula_sum            'C30 H38 N4 Ni O14 S'
_chemical_formula_weight         769.41
_chemical_name_systematic
;
diaqua-(1,10-phenanthroline)nickel(II) 
thiophene-2,5-dicarboxylate-hydrate(1:8), [Ni(C~12~H~8~N~2~)
(C~10~H~8~N~2~)(H~2~O)~2~]~n~.(C~6~H~2~O~4~S).8H~2~O
;
_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                104.4620(10)
_cell_angle_beta                 103.3530(10)
_cell_angle_gamma                110.0810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2349(11)
_cell_length_b                   12.4846(11)
_cell_length_c                   13.2480(12)
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.69
_cell_volume                     1725.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 'Bruker CCD diffractometer'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       'sealed tube'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9773
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'w\ scan'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_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     451
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5089
_reflns_number_total             6657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2777.cff
_cod_data_source_block           1
_cod_database_code               8102562