New refinement of the crystal structure of Zn(NH~3~)~2~Cl~2~ at 100K
Ivšić, Trpimir; Bi, David Wenhua; Magrez, Arnaud; Acta Crystallographica Section E 75 (2019) 1386–1388; doi:10.1107/S2056989019011757

data_2243077
_publ_section_title
;
 New refinement of the crystal structure of Zn(NH~3~)~2~Cl~2~ 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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5517sup1.cif
_cod_data_source_block           I
_cod_database_code               2243077
_shelx_estimated_absorpt_t_min   0.326
_shelx_estimated_absorpt_t_max   0.470
_shelx_hkl_checksum              97138
_shelx_res_checksum              67157
_cod_database_fobs_code 2243077