<i>trans</i>-Bis(4,7-diphenyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(nitrato-κ^2^<i>O</i>,<i>O</i>')zinc(II)
Fernandes, José A.; Almeida Paz, Filipe A.; Liu, Feng-Yi; Cunha-Silva, Luís; Carlos, Luís D.; Rocha, João; Acta Crystallographica Section E 66 (2010) m1608–m1609; doi:10.1107/S1600536810047161

data_2228273
_publ_section_title
;
 <i>trans</i>-Bis(4,7-diphenyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(nitrato-\k^2^<i>O</i>,<i>O</i>')zinc(II)
;
_journal_coeditor_code           CV2797
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1608
_journal_page_last               m1609
_journal_paper_doi               10.1107/S1600536810047161
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (N O3)2 (C24 H16 N2)2]'
_chemical_formula_moiety         'C48 H32 N6 O6 Zn'
_chemical_formula_sum            'C48 H32 N6 O6 Zn'
_chemical_formula_weight         854.17
_chemical_name_systematic
;
<i>trans</i>-Bis(4,7-diphenyl-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N'</i>)bis(nitrato-\k^2^<i>O</i>,<i>O'</i>)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.0350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5074(4)
_cell_length_b                   17.4116(3)
_cell_length_c                   12.7089(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      3.04
_cell_volume                     3760.56(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEXII'
_diffrn_measurement_method       '\w and \f 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36092
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0361P)^2^+3.6556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3824
_reflns_number_total             4283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2797.cif
_cod_data_source_block           I
_cod_original_cell_volume        3760.56(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228273
_cod_database_fobs_code          2228273