#------------------------------------------------------------------------------
#$Date: 2015-06-05 06:13:48 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138165 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343035
loop_
_publ_author_name
'Nawa, Kazuhiro'
'Yajima, Takeshi'
'Okamoto, Yoshihiko'
'Hiroi, Zenji'
_publ_section_title
;
 Orbital Arrangements and Magnetic Interactions in the
 Quasi-One-Dimensional Cuprates ACuMoO4(OH) (A = Na, K).
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5566
_journal_page_last               5570
_journal_paper_doi               10.1021/acs.inorgchem.5b00686
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Cu H K Mo O5'
_chemical_formula_sum            'Cu H K Mo O5'
_chemical_formula_weight         279.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.98385(17)
_cell_length_b                   6.31560(14)
_cell_length_c                   9.5641(4)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.23
_cell_volume                     482.25(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     46
_refine_ls_number_reflns         608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0318P)²+0.3588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                586
_reflns_number_total             608
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b00686_si_002.cif
_cod_data_source_block           150309_KCuMoO4
_cod_depositor_comments          'Adding full bibliography for 4343035.cif.'
_cod_database_code               4343035
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
Mo1 Mo 0.11152(3) 0.75 0.20063(3) 0.00741(13) Uani 1 4 d
Cu1 Cu 0.5 0.0 0.0 0.00857(15) Uani 1 4 d
K1 K 0.37445(9) 0.25 0.33160(10) 0.01476(19) Uani 1 4 d
O1 O 0.2919(3) 0.75 0.0942(3) 0.0144(5) Uani 1 4 d
O2 O 0.1039(2) 0.5159(3) 0.30492(19) 0.0122(4) Uani 1 8 d
O3 O 0.9406(3) 0.75 0.0869(3) 0.0207(6) Uani 1 4 d
O4 O 0.3792(3) 0.25 0.0538(3) 0.0096(5) Uani 1 4 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
K1 Mo1 O1 52.93(9) yes 2_554 .
K1 Mo1 O2 124.04(6) yes 2_554 .
K1 Mo1 O2 124.04(6) yes 2_554 3_565
K1 Mo1 O3 53.26(9) yes 2_554 1_455
O1 Mo1 O2 110.52(7) yes . .
O1 Mo1 O2 110.52(7) yes . 3_565
O1 Mo1 O3 106.19(13) yes . 1_455
O2 Mo1 O2 111.88(9) yes . 3_565
O2 Mo1 O3 108.77(7) yes . 1_455
O2 Mo1 O3 108.77(7) yes 3_565 1_455
O2 Cu1 O2 180.00(10) yes 2_544 6_555
O2 Cu1 O4 90.02(10) yes 2_544 .
O2 Cu1 O4 89.98(10) yes 2_544 5_655
O2 Cu1 O4 89.98(10) yes 6_555 .
O2 Cu1 O4 90.02(10) yes 6_555 5_655
O4 Cu1 O4 180.00(15) yes . 5_655
Mo1 K1 O1 29.69(5) yes 2_545 2_545
Mo1 K1 O2 96.76(4) yes 2_545 .
Mo1 K1 O2 96.76(4) yes 2_545 3_555
Mo1 K1 O2 116.37(4) yes 2_545 6_555
Mo1 K1 O2 116.37(4) yes 2_545 8_555
Mo1 K1 O3 29.35(5) yes 2_545 2_645
Mo1 K1 O4 177.36(6) yes 2_545 .
O1 K1 O2 73.42(6) yes 2_545 .
O1 K1 O2 73.42(6) yes 2_545 3_555
O1 K1 O2 135.74(5) yes 2_545 6_555
O1 K1 O2 135.74(5) yes 2_545 8_555
O1 K1 O3 59.03(7) yes 2_545 2_645
O1 K1 O4 152.95(8) yes 2_545 .
O2 K1 O2 75.35(6) yes . 3_555
O2 K1 O2 146.65(6) yes . 6_555
O2 K1 O2 95.97(5) yes . 8_555
O2 K1 O3 119.09(6) yes . 2_645
O2 K1 O4 85.32(6) yes . .
O2 K1 O2 95.97(5) yes 3_555 6_555
O2 K1 O2 146.65(6) yes 3_555 8_555
O2 K1 O3 119.09(6) yes 3_555 2_645
O2 K1 O4 85.32(6) yes 3_555 .
O2 K1 O2 73.49(6) yes 6_555 8_555
O2 K1 O3 93.46(6) yes 6_555 2_645
O2 K1 O4 61.68(6) yes 6_555 .
O2 K1 O3 93.46(6) yes 8_555 2_645
O2 K1 O4 61.68(6) yes 8_555 .
O3 K1 O4 148.02(8) yes 2_645 .
Mo1 O1 K1 97.38(10) yes . 2_554
Mo1 O2 Cu1 124.39(10) yes . 2_555
Mo1 O2 K1 122.10(8) yes . .
Mo1 O2 K1 104.95(8) yes . 6_455
Cu1 O2 K1 101.78(7) yes 2_555 .
Cu1 O2 K1 97.49(7) yes 2_555 6_455
K1 O2 K1 100.98(7) yes . 6_455
Mo1 O3 K1 97.40(10) yes 1_655 2_654
Cu1 O4 Cu1 110.61(12) yes . 3_555
Cu1 O4 K1 105.97(9) yes . .
Cu1 O4 K1 105.97(9) yes 3_555 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo1 K1 3.5312(10) yes 2_554
Mo1 O1 1.764(3) yes .
Mo1 O2 1.784(2) yes .
Mo1 O2 1.784(2) yes 3_565
Mo1 O3 1.745(3) yes 1_455
Cu1 O2 2.0443(18) yes 2_544
Cu1 O2 2.0443(18) yes 6_555
Cu1 O4 1.9204(14) yes .
Cu1 O4 1.9204(14) yes 5_655
K1 O1 2.841(3) yes 2_545
K1 O2 2.7481(19) yes .
K1 O2 2.7481(19) yes 3_555
K1 O2 2.8074(19) yes 6_555
K1 O2 2.8074(19) yes 8_555
K1 O3 2.853(3) yes 2_645
K1 O4 2.657(3) yes .
