Tetraaquabis(3-fluoropyridine-4-carboxylato-κ<i>N</i>)zinc(II) dihydrate
Fleming, Jonetha; Kelley, Jennifer; Peterson, Jr, LeRoy; Smith, Mark D.; zur Loye, Hans-Conrad; Acta Crystallographica Section E 66 (2010) m244–m245; doi:10.1107/S1600536810003284

data_2225303
_publ_section_title
;
 Tetraaquabis(3-fluoropyridine-4-carboxylato-\k<i>N</i>)zinc(II)
 dihydrate
;
_journal_coeditor_code           JJ2018
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m245
_journal_paper_doi               10.1107/S1600536810003284
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C6 H3 F N O2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C12 H14 F2 N2 O8 Zn, 2(H2 O)'
_chemical_formula_sum            'C12 H18 F2 N2 O10 Zn'
_chemical_formula_weight         453.65
_chemical_name_systematic
;
Tetraaquabis(3-fluoropyridine-4-carboxylato-\k<i>N</i>)zinc(II) dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6042(4)
_cell_length_b                   19.1953(10)
_cell_length_c                   6.8697(4)
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.992
_cell_measurement_theta_min      3.004
_cell_volume                     859.61(9)
_computing_cell_refinement       '<i>SAINT-Plus-NT</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART-NT</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT-Plus-NT</i> (Bruker, 2003)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1734
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1605
_reflns_number_total             1740
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        859.61(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225303
_cod_database_fobs_code          2225303