Syntheses and structures of the first examples of zinc compounds with bridging fluorine and hydrogen atoms
Hao, Haijun; Cui, Chunming; Roesky, Herbert W.; Bai, Guangcai; Schmidt, Hans-Georg; Noltemeyer, Mathias; Chemical Communications  (2001) 1118–; doi:10.1039/b102275j

data_7114892
_publ_section_title
;
 Syntheses and structures of the first examples of zinc compounds with
 bridging fluorine and hydrogen atoms
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1118
_journal_paper_doi               10.1039/b102275j
_journal_year                    2001
_chemical_formula_sum            'C42 H50 F2 N4 Zn2'
_chemical_formula_weight         779.60
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.240(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.026(2)
_cell_length_b                   8.8051(12)
_cell_length_c                   17.309(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1915.4(5)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE AED2'
_diffrn_measurement_method       'profile fit'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6762
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '90 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       blocks
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_obs          0.0272
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.5878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_obs         0.0702
_reflns_number_observed          3163
_reflns_number_total             3381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102275j.txt
_cod_data_source_block           roe901x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.5878P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.5878P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1915.5(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114892