Poly[diaqua(μ~4~-3-fluorophthalato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>'')cadmium(II)]
Rishmawi, Diana; Lewis, Katie; Smith, Mark D.; Peterson Jr, LeRoy; Loye, Hans-Conrad zur; Acta Crystallographica Section E 63 (2007) m695–m697; doi:10.1107/S1600536807004898

data_2212472
_publ_section_title
Poly[diaqua(\m~4~-3-fluorophthalato-\k^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>'')cadmium(II)]
_journal_coeditor_code           BT2228
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_page_last               m697
_journal_paper_doi               10.1107/S1600536807004898
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H3 F O4) (H2 O)2]'
_chemical_formula_moiety         'C8 H7 Cd F O6'
_chemical_formula_sum            'C8 H7 Cd F O6'
_chemical_formula_weight         330.54
_chemical_name_systematic
;
Poly[diaqua(\m~4~-3-fluorophthalato-\k^4^O:O:O':O'')cadmium(II)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.2170(10)
_cell_angle_beta                 93.3510(10)
_cell_angle_gamma                115.0660(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9460(5)
_cell_length_b                   7.2330(5)
_cell_length_c                   10.8199(8)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      3.239
_cell_volume                     471.86(6)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2003)'
_computing_data_collection       'SMART-NT (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4370
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular cleavage fragment'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0169P)^2^+0.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                1893
_reflns_number_total             1927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2228.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.

'_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 (6
times).

'_geom_angle_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 (15 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 '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.

'_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 (6
times).

'_geom_angle_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 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212472
_cod_database_fobs_code          2212472