[Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex with a Remarkably Complicated Structure that Simplifies on Heating
Prior, Timothy J.; Rujiwatra, Apinpus; Chimupala, Yothin; Crystals 1 (2012) 178–194; doi:10.3390/cryst1030178

data_1508420
_publ_section_title
;
 [Ni(1,10-phenanthroline)2(H2O)2](NO3)2: A Simple Coordination Complex
 with a Remarkably Complicated Structure that Simplifies on Heating
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              178
_journal_page_last               194
_journal_paper_doi               10.3390/cryst1030178
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'C24 H20 N4 Ni O2, 2(N O3)'
_chemical_formula_sum            'C24 H20 N6 Ni O8'
_chemical_formula_weight         579.17
_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                 116.066(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   19.032(1)
_cell_length_b                   47.979(3)
_cell_length_c                   17.596(1)
_cell_measurement_reflns_used    29978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.45
_cell_volume                     14433.3(15)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87822
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Face-indexed absorption correction was applied within
Stoe X-AREA suite.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2181
_refine_ls_number_reflns         28015
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                15842
_reflns_number_total             28015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C24H20N6NiO8_P21_c_793434_revised_crystals-01-00178-s001_DC165.cif
_cod_data_source_block           NiOPT_chateigner_1508420
_cod_original_cell_volume        14433.3(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508420