Copper(I) Cyanide Coordination Polymers Constructed from Bis(Pyrazole-1-yl)alkane Ligands: Observation of the Odd−Even Dependence in the Structures
Xia, Jun; Zhang, Zhen-jie; Shi, Wei; Wei, Jun-fu; Cheng, Peng; Crystal Growth & Design 10 (2010) 2323–; doi:10.1021/cg100069g

data_4501532
_publ_section_title
;
 Copper(I) Cyanide Coordination Polymers Constructed from
 Bis(Pyrazole-1-yl)alkane Ligands: Observation of the Odd&#x2212;Even
 Dependence in the Structures
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2323
_journal_paper_doi               10.1021/cg100069g
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C11 H12 Cu2 N6'
_chemical_formula_weight         355.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.675(3)
_cell_length_b                   7.0096(14)
_cell_length_c                   14.084(3)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.48
_cell_volume                     1287.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.761457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.109
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     172
_refine_ls_number_reflns         2276
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_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0370
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1690
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100069g_si_001.cif
_cod_data_source_block           3
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1287.6(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501532