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_4505344
_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         'C22 H16 Cl2 Hg Mn N6'
_chemical_formula_sum            'C22 H16 Cl2 Hg Mn N6'
_chemical_formula_weight         690.84
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-03-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.127(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0707(15)
_cell_length_b                   9.014(1)
_cell_length_c                   16.252(2)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      20
_cell_volume                     2354.3(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 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       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2973
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.16
_diffrn_standards_interval_count 36
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  0.2317
_exptl_absorpt_correction_T_min  0.1358
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       ' platelet '
_exptl_crystal_F_000             1306.422
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       28.5(23)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2169
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000218
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.160E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0252
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2169
_reflns_number_total             2765
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Mn(bipy)2_cif
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         690.84
_cod_original_formula_moiety         ' C11 H8 Cl1 Hg0.50 Mn0.50 N3 '
_cod_original_cell_volume        2354.4
_cod_original_sg_symbol_H-M      'I 1 2/c 1 '
_cod_original_formula_sum        ' C11 H8 Cl1 Hg0.50 Mn0.50 N3 '
_cod_database_code               4505344