[CN3H6]2[Zn(CO3)2], the first organically templated open-framework carbonate
Harrison, William T. A.; Phillips, Mark L. F.; Nenoff, Tina M.; MacLean, Elizabeth J.; Teat, Simon J.; Maxwell, Robert S.; Journal of the Chemical Society, Dalton Transactions  (2001) 546–; doi:10.1039/b009641p

data_7010484
_publ_section_title
;
 [CN3H6]2[Zn(CO3)2], the first organically templated open-framework
 carbonate
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              546
_journal_paper_doi               10.1039/b009641p
_journal_year                    2001
_chemical_compound_source
;
;
_chemical_formula_moiety         ' C6 H18 Zn1.50 O9 N9 '
_chemical_formula_sum            'C6 H18 N9 O9 Zn1.5'
_chemical_formula_weight         458.33
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             00-04-27
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.0931(7)
_cell_length_b                   9.0931(7)
_cell_length_c                   38.333(3)
_cell_measurement_reflns_used    25637
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      3.07
_cell_volume                     3169.5(4)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            31785
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.36
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             1875.06
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.78
_refine_ls_abs_structure_details 'Flack, 4546 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.09(1)
_refine_ls_extinction_coef       179.7(243)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4206
_refine_ls_R_factor_obs          0.0305
_refine_ls_shift/su_max          0.001573
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
0.861 0.271 0.657
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0313
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              53
_reflns_limit_l_min              0
_reflns_number_observed          4206
_reflns_number_total             4546
_reflns_observed_criterion       >1.00\s(I)
_cod_data_source_file            b009641p.txt
_cod_data_source_block           gznco
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal ' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      'P 41 21 2 '
_cod_original_formula_sum        ' C6 H18 N9 O9 Zn1.50'
_cod_database_code               7010484