Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
Gautier, Romain; Poeppelmeier, Kenneth R.; Crystal Growth & Design 13 (2013) 4084–; doi:10.1021/cg400908f

data_4508231
_publ_section_title
;
 Alignment of Acentric Units in Infinite Chains: A &#x201C;Lock and
 Key&#x201D; Model
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4084
_journal_paper_doi               10.1021/cg400908f
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H12 Cu F4 Mo N2 O4 '
_chemical_formula_sum            'C10 H12 Cu F4 Mo N2 O4'
_chemical_formula_weight         459.7
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-14T15:45:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.84770(10)
_cell_length_b                   14.2825(3)
_cell_length_c                   12.2493(2)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9551
_cell_measurement_theta_min      2.1903
_cell_measurement_wavelength     0.71073
_cell_volume                     1372.96(4)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.607491E-3
_diffrn_orient_matrix_UB_12      0.660939E-1
_diffrn_orient_matrix_UB_13      0.41096E-1
_diffrn_orient_matrix_UB_21      0.606451E-2
_diffrn_orient_matrix_UB_22      0.478484E-1
_diffrn_orient_matrix_UB_23      -0.56631E-1
_diffrn_orient_matrix_UB_31      -0.12728
_diffrn_orient_matrix_UB_32      0.25953E-2
_diffrn_orient_matrix_UB_33      -0.250216E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36195
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.342
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0170(5)
_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   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.1198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                2040
_reflns_number_total             2064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400908f_si_004.cif
_cod_data_source_block           mo_n0827_0m
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               4508231