Tuning the Structures of Mercury Cyanide-Based Coordination Polymers with Transition Metal Cations
Draper, Neil D.; Batchelor, Raymond J.; Leznoff, Daniel B.; Crystal Growth & Design 4 (2004) 621–; doi:10.1021/cg034248m

data_4505352
_publ_section_title
;
 Tuning the Structures of Mercury Cyanide-Based Coordination Polymers with
 Transition Metal Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              621
_journal_paper_doi               10.1021/cg034248m
_journal_volume                  4
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C10 H18 Cl2.50 Hg2.25 N8 Ni1 '
_chemical_formula_sum            'C10 H18 Cl2.5 Hg2.25 N8 Ni'
_chemical_formula_weight         3395.83
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_audit_creation_date             03-25-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.358(3)
_cell_length_b                   22.358
_cell_length_c                   8.1101(13)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16.5
_cell_volume                     4054.1(8)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf-Nonius CAD4 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3204
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1.07
_diffrn_standards_interval_count 25
_diffrn_standards_interval_time  125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    18.262
_exptl_absorpt_correction_T_max  0.1489
_exptl_absorpt_correction_T_min  0.0858
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' purple '
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3029.796
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   4.8799
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1454
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.004282
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.0508
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1454
_reflns_number_total             2160
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Ni(tren)_cif
_cod_original_cell_volume        4054.1
_cod_original_sg_symbol_H-M      'P -4 21 c '
_cod_original_formula_sum        ' C10 H18 Cl2.50 Hg2.25 N8 Ni1 '
_cod_database_code               4505352