Synthesis, structures and properties of the first series of SrII‒MII (M = Cu, Co, Ni and Zn) coordination polymers based on pyridine-2,5-dicarboxylic acid
Chen, Yanmei; She, Shixiong; Gao, Qian; Gao, Dandan; Wang, Derong; Li, Yahong; Liu, Wei; Li, Wu; CrystEngComm 16 (2014) 1091–; doi:10.1039/c3ce41975d

data_7213832
_publ_section_title
;
 Synthesis, structures and properties of the first series of SrII--MII (M
 = Cu, Co, Ni and Zn) coordination polymers based on
 pyridine-2,5-dicarboxylic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_paper_doi               10.1039/c3ce41975d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C21 H25 N3 Ni O20 Sr2, 2(H2 O)'
_chemical_formula_sum            'C21 H29 N3 Ni O22 Sr2'
_chemical_formula_weight         909.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.783(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5324(13)
_cell_length_b                   22.302(3)
_cell_length_c                   16.570(2)
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.734
_cell_measurement_theta_min      2.203
_cell_volume                     3146.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0303
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22085
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  0.3470
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0300P)^2^+2.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5996
_reflns_number_total             7838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41975d.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3146.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7213832