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_4505349
_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         'C54 H32 Cl4 Cu2 Hg3 N14'
_chemical_formula_sum            'C54 H32 Cl4 Cu2 Hg3 N14'
_chemical_formula_weight         1747.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             03-19-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                69.811(17)
_cell_angle_beta                 77.55(2)
_cell_angle_gamma                82.228(18)
_cell_formula_units_Z            1
_cell_length_a                   10.339(2)
_cell_length_b                   10.911(2)
_cell_length_c                   12.723(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     1312.5(5)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6826
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1.404
_diffrn_standards_interval_count 42
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.797
_exptl_absorpt_correction_T_max  0.2979
_exptl_absorpt_correction_T_min  0.0773
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             812.445
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4479
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4065
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000320
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.150E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0345
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4065
_reflns_number_total             6379
_reflns_threshold_expression     >2.50\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Cu(phen)Cl_cif
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         1747.6
_cod_original_formula_moiety         ' C27 H16 Cl2 Cu1 Hg1.50 N7 '
_cod_original_cell_volume        1312.5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C27 H16 Cl2 Cu1 Hg1.50 N7 '
_cod_database_code               4505349