Crystal Structure and Nonlinear Optical Effect of a Pyroelectric Crystal Composed of a Cyano-Bridged Cu−Mo Assembly
Hozumi, Toshiya; Nuida, Tomohiro; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi; Crystal Growth & Design 6 (2006) 1736–; doi:10.1021/cg060093h

data_4508688
_publ_section_title
;
 Crystal Structure and Nonlinear Optical Effect of a Pyroelectric Crystal
 Composed of a Cyano-Bridged Cu&#x2212;Mo Assembly
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1736
_journal_paper_doi               10.1021/cg060093h
_journal_volume                  6
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C8 H12 Cu2 Mo N12 '
_chemical_formula_sum            'C8 H12 Cu2 Mo N12'
_chemical_formula_weight         499.30
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.388(8)
_cell_length_b                   23.059(9)
_cell_length_c                   9.008(6)
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3404(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8407
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  905 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1942
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                1857
_reflns_number_total             1942
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060093hsup1.cif
_cod_data_source_block           '_CuMo_NH3_'
_cod_original_formula_sum        'C8 H12 Cu2 Mo N12 '
_cod_database_code               4508688