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_4505351
_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         ' C9.02 H18 Cl2.98 Cu1 Hg2 N7.02 '
_chemical_formula_sum            'C9.02 H18 Cl2.98 Cu Hg2 N7.02'
_chemical_formula_weight         795.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             03-04-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 95.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.837(2)
_cell_length_b                   17.148(2)
_cell_length_c                   14.423(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      19
_cell_volume                     1928.8(6)
_computing_cell_refinement
; 
 Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_collection
; 
 Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_reduction
; 
 RC93 (Watkin, Prout & Lilley, 1994) 
;
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5075
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        1.27
_diffrn_standards_interval_count 61
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    17.401
_exptl_absorpt_correction_T_max  0.2328
_exptl_absorpt_correction_T_min  0.1406
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1423.493
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4333
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2468
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.022889
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.100E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0329
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2468
_reflns_number_total             4463
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Cu(tren)_cif
_cod_original_cell_volume        1928.8
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C9.02 H18 Cl2.98 Cu1 Hg2 N7.02 '
_cod_database_code               4505351