Di-μ-fluoro-bis[bis(<i>N</i>,<i>N</i>-dimethylformamide)trifluorozirconium(IV)]
Errington, William; Ismail, Matthew A.; Acta Crystallographica Section C 50 (1994) 1540–1541; doi:10.1107/S0108270194005974

data_2010118
_publ_section_title
Di-\m-fluoro-bis[bis(<i>N</i>,<i>N</i>-dimethylformamide)trifluorozirconium(IV)]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1540
_journal_page_last               1541
_journal_paper_doi               10.1107/S0108270194005974
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H28 F8 N4 O4 Zr2'
_chemical_formula_weight         626.82
_chemical_name_systematic
;
 Di-\m-fluoro-bis[bis(N,N-dimethylformamide)trifluorozirconium(IV)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                96.40(8)
_cell_angle_beta                 114.53(9)
_cell_angle_gamma                115.50(6)
_cell_formula_units_Z            1
_cell_length_a                   8.369(8)
_cell_length_b                   8.899(7)
_cell_length_c                   9.501(12)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      8
_cell_volume                     543.5(13)
_computing_cell_refinement       'Siemens R3m software'
_computing_data_collection       'Siemens R3m software'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2343
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       'Flat block'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'refxyz, U(H)=1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0936P)^2^ + 0.1370P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.1115
_reflns_number_observed          1778
_reflns_number_total             1921
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            mu1124.cif
_cod_data_source_block           zrmatab
_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.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' 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 

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H14 F4 N2 O2 Zr'
_cod_original_formula_weight         313.41
_cod_original_formula_units_Z            2
_cod_original_cell_volume        543.5(10)
_cod_database_code               2010118