1,4-Bis(imidazole)butane ligand and strontium(ii) directed 1-D chains based on basket-type molybdophosphates and transition metal (TM) linkers
Zhang, He; Lv, Jing-Hua; Yu, Kai; Wang, Chun-Mei; Wang, Chun-Xiao; Wang, Lu; Zhou, Bai-Bin; CrystEngComm 17 (2015) 6110–; doi:10.1039/C5CE00820D

data_7220804
_publ_section_title
;
 1,4-Bis(imidazole)butane ligand and strontium(ii) directed 1-D chains
 based on basket-type molybdophosphates and transition metal (TM) linkers
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6110
_journal_paper_doi               10.1039/C5CE00820D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C30 H62 Co Mo18 N12 O80 P6 Sr'
_chemical_formula_sum            'C30 H62 Co Mo18 N12 O80 P6 Sr'
_chemical_formula_weight         3930.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14mxc1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.651(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.293(16)
_cell_length_b                   14.056(10)
_cell_length_c                   31.34(2)
_cell_measurement_reflns_used    8692
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.31
_cell_volume                     10170(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.4076
_exptl_absorpt_correction_T_min  0.3413
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7508.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.000011(7)
_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   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         17905
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0307P)^2^+77.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                14767
_reflns_number_total             17905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00820d2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220800--7220804.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7220804