Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ2 N,N′)zinc(II)
Rose, Nalani P.; Arman, Hadi D.; Adrian, Rafael A.; IUCrData 9 (2024) x240037–; doi:10.1107/S2414314624000373

data_1570778
_publ_section_title
;
 Dichlorido(4,7-dimethoxy-1,10-phenanthroline-\k2 N,N&#x2032;)zinc(II)
;
_journal_coeditor_code           WM4203
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x240037
_journal_paper_doi               10.1107/S2414314624000373
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Zn Cl2 (C14 H12 N2 O2)]'
_chemical_formula_moiety         'C14 H12 Cl2 N2 O2 Zn'
_chemical_formula_sum            'C14 H12 Cl2 N2 O2 Zn'
_chemical_formula_weight         376.53
_chemical_name_systematic
;
Dichlorido(4,7-dimethoxy-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.233(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7877(6)
_cell_length_b                   9.9287(4)
_cell_length_c                   9.5230(3)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9700
_cell_measurement_theta_min      4.5630
_cell_volume                     1392.36(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6451
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.132
_diffrn_reflns_theta_min         5.373
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+1.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1282
_reflns_number_total             1385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4203.cif
_cod_data_source_block           I
_cod_database_code               1570778
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.826
_shelx_hkl_checksum              61853
_shelx_res_checksum              53868