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_4505347
_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 Hg N6 Ni'
_chemical_formula_sum            'C26 H16 Cl2 Hg N6 Ni'
_chemical_formula_weight         742.63
_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             03-27-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.088(2)
_cell_length_b                   8.742(2)
_cell_length_c                   17.763(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1246.4(6)
_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 0.948
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8606
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.029
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             698.943
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.44
_refine_diff_density_min         -2.92
_refine_ls_extinction_coef       30.4(22)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9995
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1795
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.004537
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.200E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0445
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1795
_reflns_number_total             2303
_reflns_threshold_expression     >2.20\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Ni(phen)2_cif
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         742.63
_cod_original_formula_moiety         ' C13 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_original_cell_volume        1246.4
_cod_original_sg_symbol_H-M      'P 1 2/n 1 '
_cod_original_formula_sum        ' C13 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_database_code               4505347