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_4505345
_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         ' C26 H16 Cl2 Hg1 Mn1 N6 '
_chemical_formula_sum            'C26 H16 Cl2 Hg Mn N6'
_chemical_formula_weight         738.88
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             03-14-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 107.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.998(5)
_cell_length_b                   8.853(3)
_cell_length_c                   18.797(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2540.1(16)
_computing_cell_refinement
; 
 SPARE 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 SPARE 
;
_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 0.954
_diffrn_measurement_device_type
; 
Rigaku RAPID RAXIS
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15828
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.891
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.3388
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1395.750
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4414
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2713
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001134
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.110E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0643
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2713
_reflns_number_total             4721
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Mn(phen)_cif
_cod_original_cell_volume        2540.1
_cod_original_sg_symbol_H-M      'P 1 2/n 1 '
_cod_original_formula_sum        ' C26 H16 Cl2 Hg1 Mn1 N6 '
_cod_database_code               4505345