Supramolecular Architectures and Hydrogen-Bond Directionalities of 4,4′-Biimidazole Metal Complexes Depending on Coordination Geometries
Murata, Tsuyoshi; Yakiyama, Yumi; Nakasuji, Kazuhiro; Morita, Yasushi; Crystal Growth & Design 10 (2010) 4898–; doi:10.1021/cg100958r

data_4502069
_publ_section_title
;
 Supramolecular Architectures and Hydrogen-Bond Directionalities of
 4,4&#x2032;-Biimidazole Metal Complexes Depending on Coordination
 Geometries
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4898
_journal_paper_doi               10.1021/cg100958r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H15 Cl2 Cu N8 O1.5'
_chemical_formula_weight         429.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.78(7)
_cell_angle_beta                 85.04(7)
_cell_angle_gamma                98.66(7)
_cell_formula_units_Z            4
_cell_length_a                   7.569(7)
_cell_length_b                   11.619(10)
_cell_length_c                   19.40(2)
_cell_measurement_temperature    200.2
_cell_volume                     1678(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16307
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4133
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4133
_reflns_number_total             7529
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cg100958r_si_002.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1678(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H30 Cl4 Cu2 N16 O3 '
_cod_database_code               4502069