Homologous Critical Behavior in the Molecular Frameworks Zn(CN)2 and Cd(imidazolate)2
Ines E. Collings; Andrew B. Cairns; Amber L. Thompson; Julia E. Parker; Chiu C. Tang; Matthew G. Tucker; Jadna Catafesta; Claire Levelut; Julien Haines; Vladimir Dmitriev; Philip Pattison; Andrew L. Goodwin; Journal of the American Chemical Society 135 (2013) 7610–7620; doi:10.1021/ja401268g

data_4119768
_publ_contact_author             'Andrew L. Goodwin'
_publ_contact_author_email       andrew.goodwin@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 272690'
_publ_contact_author_phone       '+44 1865 272137'
_publ_section_title
;
 Homologous Critical Behavior in the Molecular Frameworks Zn(CN)2 and
 Cd(imidazolate)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7610
_journal_page_last               7620
_journal_paper_doi               10.1021/ja401268g
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C6 H6 Cd1 N4'
_chemical_formula_sum            'C6 H6 Cd N4'
_chemical_formula_weight         246.54
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   'Refined from a previous data point'
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8002(7)
_cell_length_b                   10.7012(5)
_cell_length_c                   9.9666(5)
_cell_measurement_reflns_used    1410
_cell_measurement_temperature    400
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1578.51(13)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Model refined from previous data point'
_diffrn_ambient_temperature      400
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5136
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_min         3.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0004209
_refine_ls_shift/su_mean         0.0000102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 359. 506. 276. 85.7 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0872
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0872
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1195
_reflns_number_total             1719
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0639
_oxford_refine_ls_scale          1.290(6)
_oxford_reflns_number_all        1719
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            ja401268g_si_002_08.cif
_cod_data_source_block           400K
_cod_original_cell_volume        1578.50(13)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C6 H6 Cd1 N4'
_cod_database_code               4119768
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;