(4'-Chloro-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(nitrato-κ<i>O</i>)zinc(II)
Adrian, Rafael A.; Canales, Daniela; Arman, Hadi D.; IUCrData 5 (2020) x201344–; doi:10.1107/S2414314620013449

data_1559354
_publ_section_title
;
 (4'-Chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(nitrato-\k<i>O</i>)zinc(II)
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x201344
_journal_paper_doi               10.1107/S2414314620013449
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Zn (N O3)2 (C15 H10 Cl N3)]'
_chemical_formula_moiety         'C15 H10 Cl N5 O6 Zn'
_chemical_formula_sum            'C15 H10 Cl N5 O6 Zn'
_chemical_formula_weight         457.10
_chemical_name_systematic
(4'-Chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(nitrato-\k<i>O</i>)zinc(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                62.471(9)
_cell_angle_beta                 63.694(7)
_cell_angle_gamma                87.388(11)
_cell_formula_units_Z            4
_cell_length_a                   12.1001(19)
_cell_length_b                   13.3139(18)
_cell_length_c                   13.4869(12)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.1
_cell_measurement_theta_min      2.9
_cell_volume                     1692.2(4)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2010)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2010)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2010)
;
_computing_molecular_graphics
;
ORTEP-2 (Johnson, 1976),
Mercury (Macrae <i>et al.</i>,  2020),
DIAMOND (Brandenburg, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Rigaku Saturn724
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12078
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.906
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0500P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5823
_reflns_number_total             6600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm4047sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559354
_cod_database_fobs_code          1559354