#------------------------------------------------------------------------------
#$Date: 2019-08-31 07:14:49 +0300 (Sat, 31 Aug 2019) $
#$Revision: 217899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/30/2243077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243077
loop_
_publ_author_name
'Ivšić, Trpimir'
'Bi, David Wenhua'
'Magrez, Arnaud'
_publ_section_title
;
 New refinement of the crystal structure of Zn(NH₃)₂Cl₂ at 100K
;
_journal_coeditor_code           WM5517
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1386
_journal_page_last               1388
_journal_paper_doi               10.1107/S2056989019011757
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn Cl2 (N H3)2]'
_chemical_formula_moiety         'Cl2 H6 N2 Zn'
_chemical_formula_sum            'Cl2 H6 N2 Zn'
_chemical_formula_weight         170.34
_chemical_name_systematic
;
Diamminedichloridozinc
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7077(2)
_cell_length_b                   8.0226(2)
_cell_length_c                   8.4526(3)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.3600
_cell_measurement_theta_min      3.5830
_cell_volume                     522.67(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SuperNOVA'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2303
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.303
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       irregular
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.546
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                678
_reflns_number_total             708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5517sup1.cif
_cod_data_source_block           I
_cod_database_code               2243077
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.326
_shelx_estimated_absorpt_t_max   0.470
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.500000 0.250000 0.61168(2) 0.01163(6) Uani d 1
Cl Cl1 0.500000 0.47954(3) 0.76915(3) 0.01375(6) Uani d 1
N N1 0.28237(15) 0.250000 0.47949(13) 0.01603(17) Uani d 1
H H1A 0.274(3) 0.3281(19) 0.416(2) 0.045(4) Uiso d 1
H H1B 0.206(5) 0.250000 0.533(4) 0.090(11) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Zn1 Cl1 2_655 . 108.282(14)
N1 Zn1 Cl1 . . 108.951(17)
N1 Zn1 Cl1 2_655 2_655 108.951(17)
N1 Zn1 Cl1 . 2_655 108.951(17)
N1 Zn1 Cl1 2_655 . 108.950(17)
N1 Zn1 N1 2_655 . 112.66(7)
Zn1 N1 H1A . 11_565 115.0(13)
Zn1 N1 H1A . . 115.0(13)
Zn1 N1 H1B . . 109(3)
H1A N1 H1A . 11_565 99(2)
H1A N1 H1B . . 109(2)
H1B N1 H1A . 11_565 109(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 Cl1 2_655 2.2722(3)
Zn1 Cl1 . 2.2722(3)
Zn1 N1 2_655 2.0155(11)
Zn1 N1 . 2.0155(11)
N1 H1A 11_565 0.825(17)
N1 H1A . 0.825(17)
N1 H1B . 0.74(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A Cl1 9_666 0.825(17) 2.806(18) 3.4552(9) 137.0(17) yes
N1 H1A Cl1 6_554 0.825(17) 2.897(18) 3.5505(9) 137.6(16) yes
N1 H1B Cl1 13_556 0.74(4) 2.95(3) 3.5556(10) 140.6(8) yes
N1 H1B Cl1 14_456 0.74(4) 2.95(3) 3.5556(10) 140.6(8) yes

_cod_database_fobs_code 2243077
