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_4505350
_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         ' C6 H13 Cl2 Cu1 Hg1 N5 '
_chemical_formula_sum            'C6 H13 Cl2 Cu Hg N5'
_chemical_formula_weight         490.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_audit_creation_date             03-24-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.735(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7274(18)
_cell_length_b                   8.6102(8)
_cell_length_c                   19.2642(17)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      24
_cell_volume                     2584.9(4)
_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 0.378
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2601
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 17
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.899
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' dark blue '
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_description       ' platlet '
_exptl_crystal_F_000             1803.595
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       2.8(9)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.2321
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1705
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000307
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.141E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0269
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1705
_reflns_number_total             965
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Cu(dien)Cl_cif
_cod_original_cell_volume        2584.9
_cod_original_sg_symbol_H-M      'A 1 2/a 1 '
_cod_original_formula_sum        ' C6 H13 Cl2 Cu1 Hg1 N5 '
_cod_database_code               4505350