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_4505346
_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 N6 Ni'
_chemical_formula_sum            'C22 H16 Cl2 Hg N6 Ni'
_chemical_formula_weight         694.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             03-04-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 135.47(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.521(15)
_cell_length_b                   8.887(7)
_cell_length_c                   16.147(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2266(3)
_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 0.960
_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       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7756
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         5.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.369
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ' pale green '
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1301.647
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.84
_refine_ls_extinction_coef       7.3(13)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.3465
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1489
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000584
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.240E-01*F +0.00 *\s^2^(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              18
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1489
_reflns_number_total             2110
_reflns_threshold_expression     >2.20\s(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Ni(bipy)2_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         694.59
_cod_original_formula_moiety         ' C11 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_original_cell_volume        2266.1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C11 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_database_code               4505346