Dichlorido(2,2'-methylenedipyridine)zinc(II)
Siegfried, Adam; McAbee, Brett; Zotov, Vladimir; McMillen, Colin; Hanks, Timothy; IUCrData 4 (2019) x190131–; doi:10.1107/S2414314619001317

data_1550536
_publ_section_title
;
 Dichlorido(2,2'-methylenedipyridine)zinc(II)
;
_journal_coeditor_code           SJ4199
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190131
_journal_paper_doi               10.1107/S2414314619001317
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Zn Cl2 (C11 H10 N2)]'
_chemical_formula_moiety         'C11 H10 Cl2 N2 Zn'
_chemical_formula_sum            'C11 H10 Cl2 N2 Zn'
_chemical_formula_weight         306.48
_chemical_name_systematic
;
Dichlorido(2,2'-methylenedipyridine)zinc(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.467(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1865(8)
_cell_length_b                   7.6666(5)
_cell_length_c                   14.1087(9)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      3.08
_cell_volume                     1226.72(14)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>SHELXL2016/6</i> (Sheldrick 2015b), Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36532
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.962
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2403
_reflns_number_total             2535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4199sup1.cif
_cod_data_source_block           I
_cod_database_code               1550536
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.674
_shelx_hkl_checksum              66742
_shelx_res_checksum              13325
_cod_database_fobs_code 1550536