The Diammoniates of Dipotassiumtetraethinylozincate and -cadmate: K~2~M(C~2~H)~4~ 2NH~3~ (M = Zn, Cd)
Ulrich Cremer; Ingo Pantenburg; Uwe Ruschewitz; Inorganic Chemistry 42 (2003) 7716–7718; doi:10.1021/ic034629p

data_4312594
_publ_contact_author_address
;
        Institut f\"ur Anorganische Chemie
        Universit\"at zu K\"oln
        Greinstra\&se 6
        D-50939 K\"oln
        Germany
;
_publ_contact_author_email       uwe.ruschewitz@uni-koeln.de
_publ_contact_author_fax         '+49 221 470 4899'
_publ_contact_author_name
;
        Prof. Dr. U. Ruschewitz
;
_publ_contact_author_phone       '+49 221 470 3285'
_publ_section_title
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 The Diammoniates of Dipotassiumtetraethinylozincate and -cadmate:
 K~2~M(C~2~H)~4~ 2NH~3~ (M = Zn, Cd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7716
_journal_page_last               7718
_journal_paper_doi               10.1021/ic034629p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_structural     'K2Cd(C2H)4 2NH3'
_chemical_formula_sum            'C8 H10 Cd K2 N2'
_chemical_formula_weight         324.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.939(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4440(11)
_cell_length_b                   12.619(3)
_cell_length_c                   14.304(2)
_cell_measurement_temperature    170(2)
_cell_volume                     1327.3(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      170(2)
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5001
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.4633
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       columm
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   0.957
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      0.957
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_obs          0.0221
_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^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0453
_refine_ls_wR_factor_obs         0.0376
_reflns_number_observed          1060
_reflns_number_total             1261
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034629psi20030606_090554.cif
_cod_data_source_block           k2cdc2h4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0145P)^2^] 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^)+(0.0145P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312594