Hydrothermal assembly of various dimensional pure-inorganic copper‒molybdenum frameworks
Zhao, Yifang; Yuan, Youyou; Du, Xin; Lin, Xiaohuan; Liao, Fuhui; Xie, Jinglin; Lin, Jianhua; Sun, Junliang; CrystEngComm 18 (2016) 521–; doi:10.1039/C5CE02213D

data_7223492
_publ_section_title
;
 Hydrothermal assembly of various dimensional pure-inorganic
 copper--molybdenum frameworks
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              521
_journal_paper_doi               10.1039/C5CE02213D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'Cu Mo7 O24'
_chemical_formula_weight         1119.12
_chemical_name_common            CMF-2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                76.113(4)
_cell_angle_beta                 75.040(4)
_cell_angle_gamma                62.687(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3503(4)
_cell_length_b                   10.3933(4)
_cell_length_c                   15.1733(6)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.3210
_cell_measurement_theta_min      3.117
_cell_volume                     1387.00(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180.0(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8778
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black-block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4478
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02213d2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7223491--7223493.cif.'
_cod_original_cell_volume        1387.00(9)
_cod_database_code               7223492