Diaquaazido(3,5-diaminobenzoato-κ<i>N</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) monohydrate
Ming-Xing Li; Hong-Jian Zhao; Min Shao; Zhi-Xin Miao; Shou-Rong Zhou; Acta Crystallographica Section E 62 (2006) m3165–m3166; doi:10.1107/S1600536806044710

data_2211406
_publ_section_title
;Diaquaazido(3,5-diaminobenzoato-\k<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 monohydrate
;
_journal_coeditor_code           GK2034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3165
_journal_page_last               m3166
_journal_paper_doi               10.1107/S1600536806044710
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C7 H7 N2 O2) (N3) (C12 H8 N2) (H2 O)2] , H2 O'
_chemical_formula_moiety         'C19 H19 N7 O4 Zn , H2 O'
_chemical_formula_sum            'C19 H21 N7 O5 Zn'
_chemical_formula_weight         492.80
_chemical_name_systematic
;
Diaquaazido(3,5-diaminobenzoato-\kN)(1,10-phenanthroline-\k^2^N,N')zinc(II)
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.9590(10)
_cell_angle_beta                 85.0290(10)
_cell_angle_gamma                77.7860(10)
_cell_formula_units_Z            2
_cell_length_a                   7.80390(10)
_cell_length_b                   10.1720(2)
_cell_length_c                   13.4728(2)
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.72
_cell_volume                     1033.20(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.8266
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.035P)^2^+0.2809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                3307
_reflns_number_total             3629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211406
_cod_database_fobs_code          2211406