Synthesis and structure of a nitrogen/sulfur-ligated zinc hydroxide complex
Berreau, Lisa M.; Allred, Russell A.; Makowska-Grzyska, Magdalena M.; Arif, Atta M.; Chemical Communications  (2000) 1423–; doi:10.1039/b003144p

data_7110978
_publ_section_title
;
 Synthesis and structure of a nitrogen/sulfur-ligated zinc hydroxide
 complex
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1423
_journal_paper_doi               10.1039/b003144p
_journal_year                    2000
_chemical_formula_sum            'C17 H32 Cl N3 O5 S2 Zn'
_chemical_formula_weight         523.4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-07-07T09:24:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.964(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5830(3)
_cell_length_b                   17.1392(6)
_cell_length_c                   12.1278(5)
_cell_measurement_temperature    200.00(10)
_cell_volume                     2378.25(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9424
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   SACLEPACK
_exptl_crystal_colour            COlorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                3915
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003144psup1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(0.1)' was changed to
'200.00(10)' - precision was
estimated.

'_diffrn_ambient_temperature' value '200(0.1)' was
changed to '200.00(10)' - precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7110978